4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C32H31FN6O2S — CID 23966265

About 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23966265) has the molecular formula C32H31FN6O2S and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23966265
• Molecular Formula: C32H31FN6O2S
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.22
• IUPAC Name: 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: CC(=Nn1c(-c2ccccc2F)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C32H31FN6O2S/c1-22(24-13-15-25(16-14-24)37-17-19-41-20-18-37)35-38-29(27-11-7-8-12-28(27)33)21-42-32(38)34-30-23(2)36(3)39(31(30)40)26-9-5-4-6-10-26/h4-16,21H,17-20H2,1-3H3/b34-32-,35-22?
• InChIKey: FOZKRMGWHXOEKF-SLQCYEOESA-N
• XLogP: 5.49
• TPSA: 69.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23966265) is 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CC(=Nn1c(-c2ccccc2F)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(N2CCOCC2)cc1.

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

The InChIKey is FOZKRMGWHXOEKF-SLQCYEOESA-N. The full InChI is InChI=1S/C32H31FN6O2S/c1-22(24-13-15-25(16-14-24)37-17-19-41-20-18-37)35-38-29(27-11-7-8-12-28(27)33)21-42-32(38)34-30-23(2)36(3)39(31(30)40)26-9-5-4-6-10-26/h4-16,21H,17-20H2,1-3H3/b34-32-,35-22?.

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

4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 582.71 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23966265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).