4-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 575287
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: n1(c(ncc1)c1ccc(C(=O)O)cc1)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)Cn1ccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H13N3O2S/c1-10-9-21-13(17-10)8-18-7-6-16-14(18)11-2-4-12(5-3-11)15(19)20/h2-7,9H,8H2,1H3,(H,19,20)
• InChIKey: VNOUTCOZMLQJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl}benzoic acid
• Synonyms: 4-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8121998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0051334
• LogD (pH = 7.4): -0.15489231
• Log P: 1.0709368
• Molar Refractivity: 90.0068 cm^3
• Polarizability: 30.63395 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.02
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4