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

C29H34N4OS — CID 23796524

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

4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23796524) has the molecular formula C29H34N4OS and a molecular weight of 486.69 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23796524
• Molecular Formula: C29H34N4OS
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.25
• IUPAC Name: 4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2C2CCCCC2C)cc1C
• InChI: InChI=1S/C29H34N4OS/c1-19-15-16-23(17-21(19)3)26-18-35-29(32(26)25-14-10-9-11-20(25)2)30-27-22(4)31(5)33(28(27)34)24-12-7-6-8-13-24/h6-8,12-13,15-18,20,25H,9-11,14H2,1-5H3/b30-29-
• InChIKey: JEHYCZPKQGARFV-FLWNBWAVSA-N
• XLogP: 6.61
• TPSA: 44.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	6.61
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-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23796524) is 4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2C2CCCCC2C)cc1C.

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

The InChIKey is JEHYCZPKQGARFV-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H34N4OS/c1-19-15-16-23(17-21(19)3)26-18-35-29(32(26)25-14-10-9-11-20(25)2)30-27-22(4)31(5)33(28(27)34)24-12-7-6-8-13-24/h6-8,12-13,15-18,20,25H,9-11,14H2,1-5H3/b30-29-.

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

4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 486.69 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3,4-dimethylphenyl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23796524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).