1-[2-(thiophen-2-yl)-1,3-thiazole-4-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 587709
• Molecular Formular: C19H16N2O3S2
• Molecular Mass: 384.47194
• Monoisotopic Mass: 384.06023438
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC1(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H16N2O3S2/c22-16(14-11-26-17(20-14)15-8-4-10-25-15)21-19(18(23)24)9-3-6-12-5-1-2-7-13(12)19/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,21,22)(H,23,24)
• InChIKey: CZPNXIXVVHATIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(thiophen-2-yl)-1,3-thiazole-4-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-[2-(thiophen-2-yl)-1,3-thiazole-4-amido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-({[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}amino)-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.750859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5638418
• LogD (pH = 7.4): 1.0292419
• Log P: 4.31352
• Molar Refractivity: 109.7798 cm^3
• Polarizability: 38.451702 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.46
• LOG S: -4.96
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4