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

C29H40N4O4S2 — CID 23429932

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

ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 23429932) has the molecular formula C29H40N4O4S2 and a molecular weight of 572.80 g/mol. Its IUPAC name is ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 23429932
• Molecular Formula: C29H40N4O4S2
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.25
• IUPAC Name: ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2N2CCCC(C(=O)OCC)C2)SC1=S
• InChI: InChI=1S/C29H40N4O4S2/c1-5-8-9-10-11-16-33-27(35)24(39-29(33)38)17-22-20(4)23(18-30)26(34)32(14-6-2)25(22)31-15-12-13-21(19-31)28(36)37-7-3/h17,21H,5-16,19H2,1-4H3/b24-17+
• InChIKey: KYORNBSQSMVDPD-JJIBRWJFSA-N
• XLogP: 5.39
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	5.39
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': 'Aliphatic_long_chain', '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-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate (CID 23429932) is ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate is CCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2N2CCCC(C(=O)OCC)C2)SC1=S.

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

The InChIKey is KYORNBSQSMVDPD-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H40N4O4S2/c1-5-8-9-10-11-16-33-27(35)24(39-29(33)38)17-22-20(4)23(18-30)26(34)32(14-6-2)25(22)31-15-12-13-21(19-31)28(36)37-7-3/h17,21H,5-16,19H2,1-4H3/b24-17+.

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

ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 572.80 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-cyano-3-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 23429932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).