4-isothiocyanato-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 27665
• Molecular Formular: C10H7N3O2S3
• Molecular Mass: 297.37648
• Monoisotopic Mass: 296.97003948
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C10H7N3O2S3/c14-18(15,13-10-11-5-6-17-10)9-3-1-8(2-4-9)12-7-16/h1-6H,(H,11,13)
• InChIKey: HHKNHSAECJJNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N-(1,3-thiazol-2-yl)benzenesulfonamide
• Synonyms: 4-Isothiocyanato-N-1,3-thiazol-2-ylbenzenesulfonamide

Database IDs

• MDL Number: MFCD03946160
• PubChem SID: 160990972
• PubChem CID: 4467496

CALCULATED PROPERTIES

• Acid pKa: 6.735471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8040972
• LogD (pH = 7.4): 2.259896
• Log P: 2.8257792
• Molar Refractivity: 74.6348 cm^3
• Polarizability: 28.716967 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false