2-benzyl-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 551360
• Molecular Formular: C15H14N2O3S2
• Molecular Mass: 334.41326
• Monoisotopic Mass: 334.04458432
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc(sc2)Cc2ccccc2)C=C1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H14N2O3S2/c18-15(16-12-6-7-22(19,20)10-12)13-9-21-14(17-13)8-11-4-2-1-3-5-11/h1-7,9,12H,8,10H2,(H,16,18)
• InChIKey: UASNXRKWNGRVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5885315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.145857
• LogD (pH = 7.4): 1.1458582
• Log P: 1.1458582
• Molar Refractivity: 84.4932 cm^3
• Polarizability: 32.935436 Å^3
• Polar Surface Area: 76.13 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: 1.24
• LOG S: -2.69
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4