4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H26Cl2N4OS — CID 23827811

About 4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23827811) has the molecular formula C25H26Cl2N4OS and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23827811
• Molecular Formula: C25H26Cl2N4OS
• Molecular Weight: 501.48 g/mol
• Exact Mass: 500.12
• IUPAC Name: 4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: CCC(CC)n1c(-c2cc(Cl)ccc2Cl)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C25H26Cl2N4OS/c1-5-18(6-2)30-22(20-14-17(26)12-13-21(20)27)15-33-25(30)28-23-16(3)29(4)31(24(23)32)19-10-8-7-9-11-19/h7-15,18H,5-6H2,1-4H3/b28-25-
• InChIKey: PUMBERWTLPBJOD-FVDSYPCUSA-N
• XLogP: 6.91
• TPSA: 44.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	6.91
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-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23827811) is 4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCC(CC)n1c(-c2cc(Cl)ccc2Cl)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

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

The InChIKey is PUMBERWTLPBJOD-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H26Cl2N4OS/c1-5-18(6-2)30-22(20-14-17(26)12-13-21(20)27)15-33-25(30)28-23-16(3)29(4)31(24(23)32)19-10-8-7-9-11-19/h7-15,18H,5-6H2,1-4H3/b28-25-.

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

4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 501.48 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,5-dichlorophenyl)-3-pentan-3-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23827811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).