2-{[4-(4-chlorophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239854
• Molecular Formular: C18H17ClN4O2S2
• Molecular Mass: 420.93618
• Monoisotopic Mass: 420.04814548
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)SCC(=O)NN)sc1c2CCCC1
• Canonical SMILES: NNC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Cl)CCCC3
• InChI: InChI=1S/C18H17ClN4O2S2/c19-10-5-7-11(8-6-10)23-17(25)15-12-3-1-2-4-13(12)27-16(15)21-18(23)26-9-14(24)22-20/h5-8H,1-4,9,20H2,(H,22,24)
• InChIKey: MCJFPURHVRVVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-chlorophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[4-(4-chlorophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide
• Synonyms: 2-{[4-(4-chlorophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide

Database IDs

• MDL Number: MFCD07364334
• PubChem SID: 164295764
• PubChem CID: 16637135

CALCULATED PROPERTIES

• Acid pKa: 11.318451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.224898
• LogD (pH = 7.4): 4.2273235
• Log P: 4.227403
• Molar Refractivity: 111.0128 cm^3
• Polarizability: 41.26468 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.801

Product Information

• Purity: 95%