N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 536523
• Molecular Formular: C15H17N3O3S2
• Molecular Mass: 351.44378
• Monoisotopic Mass: 351.07113342
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(c3nc(sc3)C)ccc2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C15H17N3O3S2/c1-11-16-14(10-22-11)12-3-2-4-13(9-12)17-15(19)18-5-7-23(20,21)8-6-18/h2-4,9-10H,5-8H2,1H3,(H,17,19)
• InChIKey: RTSWCXVLGYSYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7995868
• LogD (pH = 7.4): 0.8000462
• Log P: 0.80005276
• Molar Refractivity: 89.4062 cm^3
• Polarizability: 35.821556 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.22
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2