N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-7-oxo-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 323741
• Molecular Formular: C19H18N4O3S3
• Molecular Mass: 446.56622
• Monoisotopic Mass: 446.05410346
• SMILES: c12c(nc(s1)NC(=O)c1cscc1)CC(C(=O)NC(c1nc(sc1)C)C)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cscc1)NC(c1csc(n1)C)C
• InChI: InChI=1S/C19H18N4O3S3/c1-9(14-8-28-10(2)21-14)20-18(26)12-5-13-16(15(24)6-12)29-19(22-13)23-17(25)11-3-4-27-7-11/h3-4,7-9,12H,5-6H2,1-2H3,(H,20,26)(H,22,23,25)
• InChIKey: RJIZVZOZHDIXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-7-oxo-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-7-oxo-2-(thiophene-3-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-7-oxo-2-[(3-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.788161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2980359
• LogD (pH = 7.4): 2.298715
• Log P: 2.2988944
• Molar Refractivity: 112.2002 cm^3
• Polarizability: 42.139145 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -5.25
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5