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

• ChemBase ID: 615794
• Molecular Formular: C16H15N3O3S2
• Molecular Mass: 361.4386
• Monoisotopic Mass: 361.05548336
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H15N3O3S2/c1-10-18-19-16(24-10)23-8-4-7-17-14(20)12-9-11-5-2-3-6-13(11)22-15(12)21/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
• InChIKey: NHWUXMSOYRRHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7558142
• LogD (pH = 7.4): 1.7558167
• Log P: 1.7558168
• Molar Refractivity: 95.3495 cm^3
• Polarizability: 35.68351 Å^3
• Polar Surface Area: 81.18 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: 1.7
• LOG S: -3.28
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 6