1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C32H32FN5O3S2 — CID 6316250

About 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6316250) has the molecular formula C32H32FN5O3S2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6316250
• Molecular Formula: C32H32FN5O3S2
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.19
• IUPAC Name: 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H32FN5O3S2/c1-4-37-29(36-17-15-35(16-18-36)24-9-7-23(33)8-10-24)26(21(2)27(20-34)30(37)39)19-28-31(40)38(32(42)43-28)14-13-22-5-11-25(41-3)12-6-22/h5-12,19H,4,13-18H2,1-3H3/b28-19-
• InChIKey: WIARJVXLRXITDH-USHMODERSA-N
• XLogP: 4.97
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	4.97
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 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6316250) is 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is WIARJVXLRXITDH-USHMODERSA-N. The full InChI is InChI=1S/C32H32FN5O3S2/c1-4-37-29(36-17-15-35(16-18-36)24-9-7-23(33)8-10-24)26(21(2)27(20-34)30(37)39)19-28-31(40)38(32(42)43-28)14-13-22-5-11-25(41-3)12-6-22/h5-12,19H,4,13-18H2,1-3H3/b28-19-.

What are the key properties of 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 617.77 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6316250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).