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

C27H26FN5OS — CID 23825985

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

4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23825985) has the molecular formula C27H26FN5OS and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2-fluorophenyl)-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-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23825985
• Molecular Formula: C27H26FN5OS
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.18
• IUPAC Name: 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3ccccc3F)n2N=CC2CC=CCC2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H26FN5OS/c1-19-25(26(34)33(31(19)2)21-13-7-4-8-14-21)30-27-32(29-17-20-11-5-3-6-12-20)24(18-35-27)22-15-9-10-16-23(22)28/h3-5,7-10,13-18,20H,6,11-12H2,1-2H3/b29-17?,30-27-
• InChIKey: IRTZGSFRPDOXBK-JZGJLBPRSA-N
• XLogP: 5.58
• 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	487.60
LogP ≤ 5	5.58
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-(2-fluorophenyl)-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-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23825985) is 4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3ccccc3F)n2N=CC2CC=CCC2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is IRTZGSFRPDOXBK-JZGJLBPRSA-N. The full InChI is InChI=1S/C27H26FN5OS/c1-19-25(26(34)33(31(19)2)21-13-7-4-8-14-21)30-27-32(29-17-20-11-5-3-6-12-20)24(18-35-27)22-15-9-10-16-23(22)28/h3-5,7-10,13-18,20H,6,11-12H2,1-2H3/b29-17?,30-27-.

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

4-[[3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 487.60 g/mol, XLogP of 5.58, 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-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23825985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).