2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

• ChemBase ID: 57675
• Molecular Formular: C11H10N4O3S3
• Molecular Mass: 342.4171
• Monoisotopic Mass: 341.9915032
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCSc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)SCCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C11H10N4O3S3/c12-10-13-14-11(20-10)19-6-5-15-9(16)7-3-1-2-4-8(7)21(15,17)18/h1-4H,5-6H2,(H2,12,13)
• InChIKey: RRAQYQKAKRAPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1$l^{6},2-benzothiazole-1,1,3-trione
• Synonyms: 2-{2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]ethyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Database IDs

• MDL Number: MFCD05999019
• PubChem SID: 162062438
• PubChem CID: 2220155

CALCULATED PROPERTIES

• Acid pKa: 14.489535
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1573606
• LogD (pH = 7.4): 1.1573622
• Log P: 1.1573623
• Molar Refractivity: 83.3203 cm^3
• Polarizability: 31.164724 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false