2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 830750
• Molecular Formular: C15H16N4OS3
• Molecular Mass: 364.50874
• Monoisotopic Mass: 364.04862415
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C15H16N4OS3/c1-9-17-12-5-4-11(8-13(12)22-9)14(20)16-6-3-7-21-15-19-18-10(2)23-15/h4-5,8H,3,6-7H2,1-2H3,(H,16,20)
• InChIKey: NQGCBXCQGQMQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.677386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2787678
• LogD (pH = 7.4): 2.2793262
• Log P: 2.2793334
• Molar Refractivity: 96.5522 cm^3
• Polarizability: 37.11484 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.2
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6