(2Z)-3-amino-2-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]but-2-enenitrile

• ChemBase ID: 229894
• Molecular Formular: C13H11N3OS2
• Molecular Mass: 289.37594
• Monoisotopic Mass: 289.03435399
• SMILES: c1(nc2c(s1)cccc2)SCC(=O)/C(=C(\N)/C)/C#N
• Canonical SMILES: N#C/C(=C(/N)\C)/C(=O)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H11N3OS2/c1-8(15)9(6-14)11(17)7-18-13-16-10-4-2-3-5-12(10)19-13/h2-5H,7,15H2,1H3/b9-8-
• InChIKey: IULSXHVDYYUMKC-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-2-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]but-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-2-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]but-2-enenitrile
• Synonyms: 3-Amino-2-[2-(benzothiazol-2-ylsulfanyl)-acetyl]-but-2-enenitrile

Database IDs

• MDL Number: MFCD04592454
• PubChem SID: 164285804
• PubChem CID: 16226677

CALCULATED PROPERTIES

• Acid pKa: 16.396536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3350334
• LogD (pH = 7.4): 2.3351104
• Log P: 2.3351114
• Molar Refractivity: 78.2998 cm^3
• Polarizability: 30.557333 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%