2-(4-aminobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 122809
• Molecular Formular: C14H11N3O4S2
• Molecular Mass: 349.38484
• Monoisotopic Mass: 349.01909785
• SMILES: S(=O)(=O)(Nc1nc2c(s1)cc(C(=O)O)cc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H11N3O4S2/c15-9-2-4-10(5-3-9)23(20,21)17-14-16-11-6-1-8(13(18)19)7-12(11)22-14/h1-7H,15H2,(H,16,17)(H,18,19)
• InChIKey: CBTUNGRYSSNAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(4-aminobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-(4-aminophenylsulfonamido)benzo[d]thiazole-6-carboxylic acid

Database IDs

• PubChem SID: 162217162
• PubChem CID: 42481082

CALCULATED PROPERTIES

• Acid pKa: 3.8696308
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.45803487
• LogD (pH = 7.4): -1.6050932
• Log P: 2.0128372
• Molar Refractivity: 85.3908 cm^3
• Polarizability: 34.024353 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true