N-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

• ChemBase ID: 383193
• Molecular Formular: C14H14N4O2S3
• Molecular Mass: 366.48156
• Monoisotopic Mass: 366.02788871
• SMILES: c1(nc2c(s1)cc(cc2)OC)NC(=O)CCSc1sc(nn1)C
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NC(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C14H14N4O2S3/c1-8-17-18-14(22-8)21-6-5-12(19)16-13-15-10-4-3-9(20-2)7-11(10)23-13/h3-4,7H,5-6H2,1-2H3,(H,15,16,19)
• InChIKey: USNDVRXPRGZTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• Synonyms: N-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.73151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.896143
• LogD (pH = 7.4): 2.895956
• Log P: 2.8961484
• Molar Refractivity: 94.1798 cm^3
• Polarizability: 36.26978 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.07
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6