6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3-benzothiazole

• ChemBase ID: 661124
• Molecular Formular: C19H14ClN3OS
• Molecular Mass: 367.85196
• Monoisotopic Mass: 367.05461076
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)c1cc3scnc3cc1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H14ClN3OS/c20-12-2-4-15-13(8-12)14-9-23(6-5-16(14)22-15)19(24)11-1-3-17-18(7-11)25-10-21-17/h1-4,7-8,10,22H,5-6,9H2
• InChIKey: BUBKYHDAOHSDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3-benzothiazole
• IUPAC Traditional name: 6-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3-benzothiazole
• Synonyms: 2-(1,3-benzothiazol-6-ylcarbonyl)-8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.569859
• LogD (pH = 7.4): 3.5699313
• Log P: 3.5699322
• Molar Refractivity: 99.8019 cm^3
• Polarizability: 39.90872 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -5.39
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1