3-(1,3-benzothiazol-2-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)propanamide

• ChemBase ID: 560712
• Molecular Formular: C14H14N2O3S2
• Molecular Mass: 322.40256
• Monoisotopic Mass: 322.04458432
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H14N2O3S2/c17-13(15-10-7-8-21(18,19)9-10)5-6-14-16-11-3-1-2-4-12(11)20-14/h1-4,7-8,10H,5-6,9H2,(H,15,17)
• InChIKey: RTMRKOFVYCMWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.427873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5742776
• LogD (pH = 7.4): 0.5743794
• Log P: 0.57438105
• Molar Refractivity: 79.6427 cm^3
• Polarizability: 32.945076 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.07
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4