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

C26H26Cl2N4OS — CID 23851876

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

4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23851876) has the molecular formula C26H26Cl2N4OS and a molecular weight of 513.49 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23851876
• Molecular Formula: C26H26Cl2N4OS
• Molecular Weight: 513.49 g/mol
• Exact Mass: 512.12
• IUPAC Name: 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C26H26Cl2N4OS/c1-17-24(25(33)32(30(17)2)20-11-7-4-8-12-20)29-26-31(19-9-5-3-6-10-19)23(16-34-26)21-14-13-18(27)15-22(21)28/h4,7-8,11-16,19H,3,5-6,9-10H2,1-2H3/b29-26-
• InChIKey: YBRUTFKJGKPOJE-WCTVFOPTSA-N
• XLogP: 7.06
• TPSA: 44.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	7.06
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-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23851876) is 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is YBRUTFKJGKPOJE-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H26Cl2N4OS/c1-17-24(25(33)32(30(17)2)20-11-7-4-8-12-20)29-26-31(19-9-5-3-6-10-19)23(16-34-26)21-14-13-18(27)15-22(21)28/h4,7-8,11-16,19H,3,5-6,9-10H2,1-2H3/b29-26-.

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

4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 513.49 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23851876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).