1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile

C26H28N4O3S2 — CID 6197551

About 1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile

1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 6197551) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 6197551
• Molecular Formula: C26H28N4O3S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H28N4O3S2/c1-4-29-23(28-12-5-6-13-28)20(17(2)21(16-27)24(29)31)15-22-25(32)30(26(34)35-22)14-11-18-7-9-19(33-3)10-8-18/h7-10,15H,4-6,11-14H2,1-3H3/b22-15-
• InChIKey: ZQROLUAHZFTDGT-JCMHNJIXSA-N
• XLogP: 4.10
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 6197551) is 1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is CCn1c(N2CCCC2)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-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The InChIKey is ZQROLUAHZFTDGT-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-4-29-23(28-12-5-6-13-28)20(17(2)21(16-27)24(29)31)15-22-25(32)30(26(34)35-22)14-11-18-7-9-19(33-3)10-8-18/h7-10,15H,4-6,11-14H2,1-3H3/b22-15-.

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

1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 508.67 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 6197551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).