ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

C31H34N4O3S2 — CID 4699756

About ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 4699756) has the molecular formula C31H34N4O3S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
• PubChem CID: 4699756
• Molecular Formula: C31H34N4O3S2
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.21
• IUPAC Name: ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
• SMILES: CCCCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(C(=O)OCC)CC3)=NC2=O)cc1
• InChI: InChI=1S/C31H34N4O3S2/c1-3-5-19-39-26-13-11-22(12-14-26)28-24(21-35(33-28)25-9-7-6-8-10-25)20-27-29(36)32-31(40-27)34-17-15-23(16-18-34)30(37)38-4-2/h6-14,20-21,23H,3-5,15-19H2,1-2H3
• InChIKey: HJHUBSQFYMPOBF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 76.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 4699756) is ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCCCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(C(=O)OCC)CC3)=NC2=O)cc1.

What is the InChIKey of ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The InChIKey is HJHUBSQFYMPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3S2/c1-3-5-19-39-26-13-11-22(12-14-26)28-24(21-35(33-28)25-9-7-6-8-10-25)20-27-29(36)32-31(40-27)34-17-15-23(16-18-34)30(37)38-4-2/h6-14,20-21,23H,3-5,15-19H2,1-2H3.

What are the key properties of ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 574.77 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 4699756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).