2-[(2Z)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile

• ChemBase ID: 234433
• Molecular Formular: C6H6N2OS
• Molecular Mass: 154.18964
• Monoisotopic Mass: 154.02008382
• SMILES: N1(/C(=C/C#N)/SCC1=O)C
• Canonical SMILES: CN1/C(=C/C#N)/SCC1=O
• InChI: InChI=1S/C6H6N2OS/c1-8-5(9)4-10-6(8)2-3-7/h2H,4H2,1H3/b6-2-
• InChIKey: BPCJPESPKLCZSN-KXFIGUGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
• IUPAC Traditional name: 2-[(2Z)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
• Synonyms: (2Z)-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)acetonitrile

Database IDs

• CAS Number: 56196-65-7
• MDL Number: MFCD06655035
• PubChem SID: 164290343
• PubChem CID: 2103925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14109237
• LogD (pH = 7.4): 0.14109237
• Log P: 0.14109237
• Molar Refractivity: 49.8914 cm^3
• Polarizability: 14.980592 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.317

Product Information

• Purity: 95%