N-[(2Z)-4-chloro-3-ethyl-5-formyl-2,3-dihydro-1,3-thiazol-2-ylidene]benzenesulfonamide

• ChemBase ID: 121995
• Molecular Formular: C12H11ClN2O3S2
• Molecular Mass: 330.81034
• Monoisotopic Mass: 329.9899619
• SMILES: c\1(=N\S(=O)(=O)c2ccccc2)/n(c(c(s1)C=O)Cl)CC
• Canonical SMILES: O=Cc1s/c(=N\S(=O)(=O)c2ccccc2)/n(c1Cl)CC
• InChI: InChI=1S/C12H11ClN2O3S2/c1-2-15-11(13)10(8-16)19-12(15)14-20(17,18)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b14-12-
• InChIKey: ROQKRUGZHJUJIL-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2Z)-4-chloro-3-ethyl-5-formyl-2,3-dihydro-1,3-thiazol-2-ylidene]benzenesulfonamide
• IUPAC Traditional name: N-[(2Z)-4-chloro-3-ethyl-5-formyl-1,3-thiazol-2-ylidene]benzenesulfonamide
• Synonyms: (Z)-N-(4-chloro-3-ethyl-5-formylthiazol-2(3H)-ylidene)benzenesulfonamide

Database IDs

• PubChem SID: 162216348
• PubChem CID: 9660957

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4696512
• LogD (pH = 7.4): 2.4696512
• Log P: 2.4696512
• Molar Refractivity: 91.2845 cm^3
• Polarizability: 31.507622 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true