5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)- (CHEM043075)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:34:46 UTC
Update Date2026-03-26 19:22:07 UTC
Accession NumberCHEM043075
Identification
Common Name5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC36H28N4O4S3
Average Molecular Mass676.820 g/mol
Monoisotopic Mass676.127 g/mol
CAS Registry Number400827-68-1
IUPAC NameN-[(6R,7R)-2-[(diphenylmethoxy)carbonyl]-8-oxo-3-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylethanimidic acid
Traditional NameN-[(6R,7R)-2-[(diphenylmethoxy)carbonyl]-8-oxo-3-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylethanimidic acid
SMILES[H][C@]12SCC(SC3=NC(=CS3)C3=CC=NC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CC=C1)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C36H28N4O4S3/c41-29(20-23-10-4-1-5-11-23)39-30-33(42)40-31(35(43)44-32(25-12-6-2-7-13-25)26-14-8-3-9-15-26)28(22-45-34(30)40)47-36-38-27(21-46-36)24-16-18-37-19-17-24/h1-19,21,30,32,34H,20,22H2,(H,39,41)/t30-,34-/m1/s1
InChI KeyVXJFBSXELWIKCO-KAODMTDESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Diphenylmethane
  • Benzyloxycarbonyl
  • Alpha-amino acid or derivatives
  • Cephem
  • Aryl thioether
  • 2,4-disubstituted 1,3-thiazole
  • Vinylogous thioester
  • Pyridine
  • Meta-thiazine
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Thiazole
  • Tertiary carboxylic acid amide
  • Beta-lactam
  • Azole
  • Thioenolether
  • Lactam
  • Carboxylic acid ester
  • Carboxamide group
  • Azetidine
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Hemithioaminal
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00044 g/LALOGPS
logP5.82ALOGPS
logP6.73ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area104.98 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity185.92 m³·mol⁻¹ChemAxon
Polarizability70.14 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ky0-2900051000-b3f72a73a8a7f8c46017Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-4902140000-653dd906513dfd32e717Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-7902000000-0bc2813c8e3c8eab4da1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-0920100000-4c7167a462d102cbee4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h36-2920100000-19d468d880ed57d645cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f8c-2900000000-0186aa36e2a3e839a47cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID68808181
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available