2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid

• ChemBase ID: 2547
• Molecular Formular: C17H10F4N2O4S
• Molecular Mass: 414.3309128
• Monoisotopic Mass: 414.02974069
• SMILES: c1c(c(ccc1F)C(=O)NCc1nc2c(s1)c(F)cc(F)c2F)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(F)ccc1C(=O)NCc1sc2c(n1)c(F)c(cc2F)F
• InChI: InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
• InChIKey: ZCAGEXZTORJQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid
• IUPAC Traditional name: 5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxyacetic acid
• Synonyms: IDD552

Database IDs

• PubChem SID: 160965997; 46508624
• PubChem CID: 448658

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3876271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77577645
• LogD (pH = 7.4): -0.52981436
• Log P: 2.8765476
• Molar Refractivity: 88.4568 cm^3
• Polarizability: 33.94711 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -5.05
• Solubility (Water): 3.67e-03 g/l

DETAILS

DrugBank - DB02834

Drug information: experimental