3-[(4-hydroxyphenyl)(thiophen-2-ylmethyl)amino]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57775
• Molecular Formular: C18H14N2O3S2
• Molecular Mass: 370.44536
• Monoisotopic Mass: 370.04458432
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(Cc1sccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N(C1=NS(=O)(=O)c2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C18H14N2O3S2/c21-14-9-7-13(8-10-14)20(12-15-4-3-11-24-15)18-16-5-1-2-6-17(16)25(22,23)19-18/h1-11,21H,12H2
• InChIKey: ITVIBROJBZXXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxyphenyl)(thiophen-2-ylmethyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(4-hydroxyphenyl)(thiophen-2-ylmethyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)-(2-thienylmethyl)amino]phenol

Database IDs

• MDL Number: MFCD03713409
• PubChem SID: 162062538
• PubChem CID: 1074696

CALCULATED PROPERTIES

• Acid pKa: 9.786627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.75528
• LogD (pH = 7.4): 3.7535675
• Log P: 3.7553382
• Molar Refractivity: 98.4247 cm^3
• Polarizability: 37.72436 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false