Mrv0541 05041404552D          

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M  END
> <DATABASE_ID>
CHEM017610

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CSC2=CC=C(OCC(O)=O)C(C)=C2)SC(=N1)C1=CC(F)=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)

> <INCHI_KEY>
HWVNEWGKWRGSRK-UHFFFAOYSA-N

> <FORMULA>
C21H17F4NO3S2

> <MOLECULAR_WEIGHT>
471.488

> <EXACT_MASS>
471.058597615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30252135196628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.847044469329414

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5008320257021173

> <JCHEM_PKA_STRONGEST_BASIC>
2.0869399974500986

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
122.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
{4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid

> <CAS>
317318-84-6

> <SYNONYMS>
2-{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid

$$$$