(4Z)-2-(methylsulfanyl)-4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 71151
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: C1(=N/C(=C\c2c3c([nH]c2)nccc3)/C(=O)N1)SC
• Canonical SMILES: CSC1=N/C(=C\c2c[nH]c3c2cccn3)/C(=O)N1
• InChI: InChI=1S/C12H10N4OS/c1-18-12-15-9(11(17)16-12)5-7-6-14-10-8(7)3-2-4-13-10/h2-6H,1H3,(H,13,14)(H,15,16,17)/b9-5-
• InChIKey: WFPPXZXCEXZQOP-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-(methylsulfanyl)-4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5Z)-2-(methylsulfanyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-3H-imidazol-4-one
• Synonyms: 2-Methylsulfanyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylene)-3,5-dihydro-imidazol-4-one

Database IDs

• PubChem SID: 162103544
• PubChem CID: 44190483

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.622547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.62877
• LogD (pH = 7.4): 1.6457273
• Log P: 1.6461821
• Molar Refractivity: 71.9094 cm^3
• Polarizability: 27.30865 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false