2-benzenesulfonamido-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 59926
• Molecular Formular: C14H10N2O4S2
• Molecular Mass: 334.3702
• Monoisotopic Mass: 334.00819881
• SMILES: S(=O)(=O)(Nc1nc2c(s1)cc(C(=O)O)cc2)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)sc(n2)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H10N2O4S2/c17-13(18)9-6-7-11-12(8-9)21-14(15-11)16-22(19,20)10-4-2-1-3-5-10/h1-8H,(H,15,16)(H,17,18)
• InChIKey: GPGGYNNSOQAQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-benzenesulfonamido-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-(phenylsulfonamido)benzo[d]thiazole-6-carboxylic acid; 2-[(Phenylsulfonyl)amino]-1,3-benzothiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD09847077
• PubChem SID: 162064689
• PubChem CID: 16425783

CALCULATED PROPERTIES

• Acid pKa: 3.8628695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2797923
• LogD (pH = 7.4): -0.8596932
• Log P: 2.94297
• Molar Refractivity: 80.6904 cm^3
• Polarizability: 32.86595 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false