ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate

C34H38N6O5S2 — CID 23430622

About ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 23430622) has the molecular formula C34H38N6O5S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 23430622
• Molecular Formula: C34H38N6O5S2
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.23
• IUPAC Name: ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C34H38N6O5S2/c1-6-8-16-38-29(37-17-14-23(15-18-37)33(44)45-7-2)25(21(3)26(20-35)30(38)41)19-27-31(42)39(34(46)47-27)28-22(4)36(5)40(32(28)43)24-12-10-9-11-13-24/h9-13,19,23H,6-8,14-18H2,1-5H3/b27-19+
• InChIKey: ZNRFYAOITJZNCP-ZXVVBBHZSA-N
• XLogP: 4.81
• TPSA: 122.57 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 23430622) is ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is ZNRFYAOITJZNCP-ZXVVBBHZSA-N. The full InChI is InChI=1S/C34H38N6O5S2/c1-6-8-16-38-29(37-17-14-23(15-18-37)33(44)45-7-2)25(21(3)26(20-35)30(38)41)19-27-31(42)39(34(46)47-27)28-22(4)36(5)40(32(28)43)24-12-10-9-11-13-24/h9-13,19,23H,6-8,14-18H2,1-5H3/b27-19+.

What are the key properties of ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 674.85 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 23430622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).