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

C24H30N4O4S2 — CID 23430553

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

ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 23430553) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 23430553
• Molecular Formula: C24H30N4O4S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.17
• IUPAC Name: ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C24H30N4O4S2/c1-5-7-11-28-20(27-10-8-9-16(14-27)23(31)32-6-2)17(15(3)18(13-25)21(28)29)12-19-22(30)26(4)24(33)34-19/h12,16H,5-11,14H2,1-4H3/b19-12+
• InChIKey: ZGKVDCLZRIWFRQ-XDHOZWIPSA-N
• XLogP: 3.44
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate (CID 23430553) is ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate is CCCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is ZGKVDCLZRIWFRQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-5-7-11-28-20(27-10-8-9-16(14-27)23(31)32-6-2)17(15(3)18(13-25)21(28)29)12-19-22(30)26(4)24(33)34-19/h12,16H,5-11,14H2,1-4H3/b19-12+.

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

ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 23430553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).