3-{2-[4-oxo-2-(phenylamino)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid

• ChemBase ID: 241254
• Molecular Formular: C18H15N3O4S
• Molecular Mass: 369.3944
• Monoisotopic Mass: 369.07832698
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)ccc1)Nc1ccccc1
• Canonical SMILES: O=C(CC1SC(=NC1=O)Nc1ccccc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O4S/c22-15(19-13-8-4-5-11(9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)
• InChIKey: XUQMMNGYEROGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-oxo-2-(phenylamino)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
• IUPAC Traditional name: 3-{2-[4-oxo-2-(phenylamino)-5H-1,3-thiazol-5-yl]acetamido}benzoic acid
• Synonyms: 3-{[(2-anilino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD06361987
• PubChem SID: 164297164
• PubChem CID: 4961593

CALCULATED PROPERTIES

• Acid pKa: 1.7277064
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0945425
• LogD (pH = 7.4): -3.8080487
• Log P: 2.5428755
• Molar Refractivity: 99.9146 cm^3
• Polarizability: 36.995457 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%