4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H29ClN4OS — CID 23912471

About 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23912471) has the molecular formula C27H29ClN4OS and a molecular weight of 493.08 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23912471
• Molecular Formula: C27H29ClN4OS
• Molecular Weight: 493.08 g/mol
• Exact Mass: 492.18
• IUPAC Name: 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3cccc(Cl)c3)n2C2CCCCC2C)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H29ClN4OS/c1-18-10-7-8-15-23(18)31-24(20-11-9-12-21(28)16-20)17-34-27(31)29-25-19(2)30(3)32(26(25)33)22-13-5-4-6-14-22/h4-6,9,11-14,16-18,23H,7-8,10,15H2,1-3H3/b29-27-
• InChIKey: UIOBYCONBVDJNZ-OHYPFYFLSA-N
• XLogP: 6.65
• TPSA: 44.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.08
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23912471) is 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3cccc(Cl)c3)n2C2CCCCC2C)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is UIOBYCONBVDJNZ-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H29ClN4OS/c1-18-10-7-8-15-23(18)31-24(20-11-9-12-21(28)16-20)17-34-27(31)29-25-19(2)30(3)32(26(25)33)22-13-5-4-6-14-22/h4-6,9,11-14,16-18,23H,7-8,10,15H2,1-3H3/b29-27-.

What are the key properties of 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 493.08 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-chlorophenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23912471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).