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

C29H31FN4O4S2 — CID 6316980

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

ethyl 1-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 6316980) has the molecular formula C29H31FN4O4S2 and a molecular weight of 582.72 g/mol. Its IUPAC name is ethyl 1-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 6316980
• Molecular Formula: C29H31FN4O4S2
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.18
• IUPAC Name: ethyl 1-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H31FN4O4S2/c1-4-12-33-25(32-13-10-20(11-14-32)28(37)38-5-2)22(18(3)23(16-31)26(33)35)15-24-27(36)34(29(39)40-24)17-19-6-8-21(30)9-7-19/h6-9,15,20H,4-5,10-14,17H2,1-3H3/b24-15-
• InChIKey: AYEYNZYKYYQKAK-IWIPYMOSSA-N
• XLogP: 4.76
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	4.76
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-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate (CID 6316980) is ethyl 1-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate is CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is AYEYNZYKYYQKAK-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H31FN4O4S2/c1-4-12-33-25(32-13-10-20(11-14-32)28(37)38-5-2)22(18(3)23(16-31)26(33)35)15-24-27(36)34(29(39)40-24)17-19-6-8-21(30)9-7-19/h6-9,15,20H,4-5,10-14,17H2,1-3H3/b24-15-.

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

ethyl 1-[5-cyano-3-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 582.72 g/mol, XLogP of 4.76, 8 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-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 6316980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).