(3S)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 333232
• Molecular Formular: C18H14N4O3S
• Molecular Mass: 366.39376
• Monoisotopic Mass: 366.07866133
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(CN1C(=O)c1cn3c(n1)scc3)[nH]c1c2cccc1
• InChI: InChI=1S/C18H14N4O3S/c23-16(14-8-21-5-6-26-18(21)20-14)22-9-13-11(7-15(22)17(24)25)10-3-1-2-4-12(10)19-13/h1-6,8,15,19H,7,9H2,(H,24,25)/t15-/m0/s1
• InChIKey: LWZBJKFWOVLCAH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: (3S)-2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.015898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45391905
• LogD (pH = 7.4): -1.2009057
• Log P: 1.9501579
• Molar Refractivity: 106.7283 cm^3
• Polarizability: 36.787544 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -4.84
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 2