N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 768801
• Molecular Formular: C16H16N2O2S2
• Molecular Mass: 332.44044
• Monoisotopic Mass: 332.06531976
• SMILES: n1csc2c1ccc(C(=O)NCCCSCc1occc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCCCSCc1ccco1
• InChI: InChI=1S/C16H16N2O2S2/c19-16(12-4-5-14-15(9-12)22-11-18-14)17-6-2-8-21-10-13-3-1-7-20-13/h1,3-5,7,9,11H,2,6,8,10H2,(H,17,19)
• InChIKey: UHYDYJOWFCGOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.720984
• LogD (pH = 7.4): 2.721058
• Log P: 2.7210588
• Molar Refractivity: 90.1478 cm^3
• Polarizability: 35.345078 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.85
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 7