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

C28H29N5OS — CID 23738484

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

4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23738484) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23738484
• Molecular Formula: C28H29N5OS
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.21
• IUPAC Name: 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-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)n2N=CC2CC=CCC2)cc1
• InChI: InChI=1S/C28H29N5OS/c1-20-14-16-23(17-15-20)25-19-35-28(32(25)29-18-22-10-6-4-7-11-22)30-26-21(2)31(3)33(27(26)34)24-12-8-5-9-13-24/h4-6,8-9,12-19,22H,7,10-11H2,1-3H3/b29-18?,30-28-
• InChIKey: QTHFUOUJVOJMQL-DNAPFHOSSA-N
• XLogP: 5.75
• TPSA: 56.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23738484) is 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-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)n2N=CC2CC=CCC2)cc1.

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

The InChIKey is QTHFUOUJVOJMQL-DNAPFHOSSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-20-14-16-23(17-15-20)25-19-35-28(32(25)29-18-22-10-6-4-7-11-22)30-26-21(2)31(3)33(27(26)34)24-12-8-5-9-13-24/h4-6,8-9,12-19,22H,7,10-11H2,1-3H3/b29-18?,30-28-.

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

4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 483.64 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23738484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).