1-butyl-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

C28H32N4O3S2 — CID 6317422

About 1-butyl-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-butyl-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 6317422) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 1-butyl-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-butyl-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: 6317422
• Molecular Formula: C28H32N4O3S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.19
• IUPAC Name: 1-butyl-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: CCCCn1c(N2CCCC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H32N4O3S2/c1-4-5-15-31-25(30-13-6-7-14-30)22(19(2)23(18-29)26(31)33)17-24-27(34)32(28(36)37-24)16-12-20-8-10-21(35-3)11-9-20/h8-11,17H,4-7,12-16H2,1-3H3/b24-17-
• InChIKey: DWDRMPBKHFHWTC-ULJHMMPZSA-N
• XLogP: 4.88
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.88
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-butyl-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-butyl-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 6317422) is 1-butyl-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-butyl-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-butyl-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 CCCCn1c(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-butyl-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 DWDRMPBKHFHWTC-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-4-5-15-31-25(30-13-6-7-14-30)22(19(2)23(18-29)26(31)33)17-24-27(34)32(28(36)37-24)16-12-20-8-10-21(35-3)11-9-20/h8-11,17H,4-7,12-16H2,1-3H3/b24-17-.

What are the key properties of 1-butyl-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-butyl-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 536.72 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-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 6317422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).