3-{2-[(5E)-3-(1,3-benzothiazol-6-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl}-1H-indole-5-carbonitrile

• ChemBase ID: 71159
• Molecular Formular: C21H10N4O2S3
• Molecular Mass: 446.5247
• Monoisotopic Mass: 445.99658858
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cc(cc2)C#N)c1ccc2c(c1)scn2
• Canonical SMILES: N#Cc1ccc2c(c1)c(c[nH]2)C(=O)/C=C\1/SC(=S)N(C1=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C21H10N4O2S3/c22-8-11-1-3-15-13(5-11)14(9-23-15)17(26)7-19-20(27)25(21(28)30-19)12-2-4-16-18(6-12)29-10-24-16/h1-7,9-10,23H/b19-7+
• InChIKey: ADODDTOAYZXLGG-FBCYGCLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(5E)-3-(1,3-benzothiazol-6-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl}-1H-indole-5-carbonitrile
• IUPAC Traditional name: 3-{2-[(5E)-3-(1,3-benzothiazol-6-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl}-1H-indole-5-carbonitrile
• Synonyms: 3-[2-(3-Benzothiazol-6-yl-4-oxo-2-thioxo-thiazolidin-5-ylidene)-acetyl]-1H-indole-5-carbonitrile

Database IDs

• PubChem SID: 162103579
• PubChem CID: 71299873

CALCULATED PROPERTIES

• Acid pKa: 11.989609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2936583
• LogD (pH = 7.4): 4.293773
• Log P: 4.2937856
• Molar Refractivity: 122.1292 cm^3
• Polarizability: 48.30377 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false