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

C27H23ClN4OS — CID 34909125

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

4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 34909125) has the molecular formula C27H23ClN4OS and a molecular weight of 487.03 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 34909125
• Molecular Formula: C27H23ClN4OS
• Molecular Weight: 487.03 g/mol
• Exact Mass: 486.13
• IUPAC Name: 4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-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)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H23ClN4OS/c1-18-9-11-20(12-10-18)24-17-34-27(31(24)22-15-13-21(28)14-16-22)29-25-19(2)30(3)32(26(25)33)23-7-5-4-6-8-23/h4-17H,1-3H3/b29-27-
• InChIKey: RIPSVRXSGNFIAB-OHYPFYFLSA-N
• XLogP: 6.20
• 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	487.03
LogP ≤ 5	6.20
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-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 34909125) is 4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-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)n2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is RIPSVRXSGNFIAB-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H23ClN4OS/c1-18-9-11-20(12-10-18)24-17-34-27(31(24)22-15-13-21(28)14-16-22)29-25-19(2)30(3)32(26(25)33)23-7-5-4-6-8-23/h4-17H,1-3H3/b29-27-.

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

4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 487.03 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 34909125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).