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

• ChemBase ID: 229054
• Molecular Formular: C16H11ClN2O3S2
• Molecular Mass: 378.85314
• Monoisotopic Mass: 377.9899619
• SMILES: c\1(=N\S(=O)(=O)c2ccccc2)/n(c(c(s1)C=O)Cl)c1ccccc1
• Canonical SMILES: O=Cc1s/c(=N\S(=O)(=O)c2ccccc2)/n(c1Cl)c1ccccc1
• InChI: InChI=1S/C16H11ClN2O3S2/c17-15-14(11-20)23-16(19(15)12-7-3-1-4-8-12)18-24(21,22)13-9-5-2-6-10-13/h1-11H/b18-16-
• InChIKey: WIDAJELADYEYIT-VLGSPTGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964612
• PubChem SID: 164284964
• PubChem CID: 5708258

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.778935
• LogD (pH = 7.4): 3.7789352
• Log P: 3.7789352
• Molar Refractivity: 107.0344 cm^3
• Polarizability: 37.35858 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.072

Product Information

• Purity: 95%