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

C33H34FN5O4S2 — CID 6316229

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

5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6316229) has the molecular formula C33H34FN5O4S2 and a molecular weight of 647.80 g/mol. Its IUPAC name is 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6316229
• Molecular Formula: C33H34FN5O4S2
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.20
• IUPAC Name: 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C33H34FN5O4S2/c1-5-38-30(37-16-14-36(15-17-37)24-9-7-23(34)8-10-24)25(21(2)26(20-35)31(38)40)19-29-32(41)39(33(44)45-29)13-12-22-6-11-27(42-3)28(18-22)43-4/h6-11,18-19H,5,12-17H2,1-4H3/b29-19-
• InChIKey: JTJYQTRHILJKNG-CEUNXORHSA-N
• XLogP: 4.98
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6316229) is 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is JTJYQTRHILJKNG-CEUNXORHSA-N. The full InChI is InChI=1S/C33H34FN5O4S2/c1-5-38-30(37-16-14-36(15-17-37)24-9-7-23(34)8-10-24)25(21(2)26(20-35)31(38)40)19-29-32(41)39(33(44)45-29)13-12-22-6-11-27(42-3)28(18-22)43-4/h6-11,18-19H,5,12-17H2,1-4H3/b29-19-.

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

5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 647.80 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6316229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).