ContaminantDB: Phthalylsulfathiazole

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:57 UTC

Update Date

2026-05-14 19:31:25 UTC

Accession Number

CHEM016831

Identification

Common Name

Phthalylsulfathiazole

Class

Small Molecule

Description

A sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ftalilsulfatiazol	ChEBI
Phtalylsulfathiazol	ChEBI
Phthalylnorsulfazole	ChEBI
Phthalylsulfathiazolum	ChEBI
Phthalylsulfonazole	ChEBI
Phthalylsulphathiazole	ChEBI
Sulfaphthalazole	ChEBI
Sulfathalidine	ChEBI
Sulphaphthalyl	ChEBI
2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid	Kegg
Ftalilsulphatiazol	Generator
Phtalylsulphathiazol	Generator
Phthalylnorsulphazole	Generator
Phthalylsulphathiazolum	Generator
Phthalylsulphonazole	Generator
Sulphaphthalazole	Generator
Sulphathalidine	Generator
Sulfaphthalyl	Generator
2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoate	Generator
2-[[[4-[(2-Thiazolylamino)sulphonyl]phenyl]amino]carbonyl]benzoate	Generator
2-[[[4-[(2-Thiazolylamino)sulphonyl]phenyl]amino]carbonyl]benzoic acid	Generator
Phthalazol	MeSH
Ftalazol	MeSH
Phthalylsulfathiazole monosodium salt	MeSH
Phthalylsulfathiazole	KEGG
2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoate	Generator
2-({4-[(1,3-thiazol-2-yl)sulphamoyl]phenyl}carbamoyl)benzoate	Generator
2-({4-[(1,3-thiazol-2-yl)sulphamoyl]phenyl}carbamoyl)benzoic acid	Generator

Chemical Formula

C₁₇H₁₃N₃O₅S₂

Average Molecular Mass

403.430 g/mol

Monoisotopic Mass

403.030 g/mol

CAS Registry Number

85-73-4

IUPAC Name

2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid

Traditional Name

phthalylsulphathiazole

SMILES

OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

InChI Identifier

InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

InChI Key

PBMSWVPMRUJMPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzenesulfonamide
Benzamide
Benzoic acid or derivatives
Benzoic acid
Benzenesulfonyl group
Benzoyl
Organosulfonic acid amide
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Thiazole
Aminosulfonyl compound
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:9336 )
1,3-thiazole (CHEBI:9336 )
dicarboxylic acid monoamide (CHEBI:9336 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.36 m³·mol⁻¹	ChemAxon
Polarizability	37.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbj-7944000000-8d3c4a0755194cecee74	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-052b-3940000000-92fc3db27cdfa654a5fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-052b-3940000000-92fc3db27cdfa654a5fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0004900000-b6ca51ba5e57c559dc9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-0439300000-23f8498a44a355d56de5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fl0-6931000000-37c4b38fb96fd4144580	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0004900000-eff2850819bea30578f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-11ou-2009100000-fc36f3f5ac4eae050438	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-8889000000-42420c5c8401039609b1	Spectrum