3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57747
• Molecular Formular: C10H7N3O3S3
• Molecular Mass: 313.37588
• Monoisotopic Mass: 312.9649541
• SMILES: S1(=O)(=O)N=C(NN2C(=S)SCC2=O)c2c1cccc2
• Canonical SMILES: O=C1CSC(=S)N1NC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H7N3O3S3/c14-8-5-18-10(17)13(8)11-9-6-3-1-2-4-7(6)19(15,16)12-9/h1-4H,5H2,(H,11,12)
• InChIKey: LPTLUGFAYUQECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]-2-thioxo-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD00759414
• PubChem SID: 162062510
• PubChem CID: 4683478

CALCULATED PROPERTIES

• Acid pKa: 18.042877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1842917
• LogD (pH = 7.4): 1.1843157
• Log P: 1.184316
• Molar Refractivity: 86.7968 cm^3
• Polarizability: 30.036299 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false