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

C23H26N4OS2 — CID 23967747

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

1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one (PubChem CID 23967747) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
• PubChem CID: 23967747
• Molecular Formula: C23H26N4OS2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.15
• IUPAC Name: 1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
• SMILES: CCCC(C)n1c(-c2cccs2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C23H26N4OS2/c1-5-10-16(2)26-19(20-13-9-14-29-20)15-30-23(26)24-21-17(3)25(4)27(22(21)28)18-11-7-6-8-12-18/h6-9,11-16H,5,10H2,1-4H3/b24-23-
• InChIKey: VGKMXJOMPYBMIT-VHXPQNKSSA-N
• XLogP: 5.67
• TPSA: 44.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one (CID 23967747) is 1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one.

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

The canonical SMILES for 1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one is CCCC(C)n1c(-c2cccs2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

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

The InChIKey is VGKMXJOMPYBMIT-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-5-10-16(2)26-19(20-13-9-14-29-20)15-30-23(26)24-21-17(3)25(4)27(22(21)28)18-11-7-6-8-12-18/h6-9,11-16H,5,10H2,1-4H3/b24-23-.

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

1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one has a molecular weight of 438.62 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-4-[(3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 23967747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).