3-(4-carbamoyl-1,3-thiazol-2-yl)benzoic acid

• ChemBase ID: 566124
• Molecular Formular: C11H8N2O3S
• Molecular Mass: 248.25782
• Monoisotopic Mass: 248.02556313
• SMILES: c1(nc(sc1)c1cc(C(=O)O)ccc1)C(=O)N
• Canonical SMILES: OC(=O)c1cccc(c1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C11H8N2O3S/c12-9(14)8-5-17-10(13-8)6-2-1-3-7(4-6)11(15)16/h1-5H,(H2,12,14)(H,15,16)
• InChIKey: OAEQYGVVMNGBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamoyl-1,3-thiazol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(4-carbamoyl-1,3-thiazol-2-yl)benzoic acid
• Synonyms: 3-[4-(aminocarbonyl)-1,3-thiazol-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9308033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.025149899
• LogD (pH = 7.4): -1.6465294
• Log P: 1.5508823
• Molar Refractivity: 72.3306 cm^3
• Polarizability: 23.626974 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.47
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 3