5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile

C30H36N4O4S2 — CID 23429847

About 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile

5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 23429847) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429847
• Molecular Formula: C30H36N4O4S2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.22
• IUPAC Name: 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H36N4O4S2/c1-6-12-33-27(32-13-7-8-19(2)18-32)22(20(3)23(17-31)28(33)35)16-26-29(36)34(30(39)40-26)14-11-21-9-10-24(37-4)25(15-21)38-5/h9-10,15-16,19H,6-8,11-14,18H2,1-5H3/b26-16+
• InChIKey: PZUHGDLXIZGHBO-WGOQTCKBSA-N
• XLogP: 5.14
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	5.14
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 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (CID 23429847) is 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCCC(C)C2)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-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is PZUHGDLXIZGHBO-WGOQTCKBSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-6-12-33-27(32-13-7-8-19(2)18-32)22(20(3)23(17-31)28(33)35)16-26-29(36)34(30(39)40-26)14-11-21-9-10-24(37-4)25(15-21)38-5/h9-10,15-16,19H,6-8,11-14,18H2,1-5H3/b26-16+.

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

5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 580.78 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).