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

C28H32N4O3S2 — CID 23429674

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

5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 23429674) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429674
• Molecular Formula: C28H32N4O3S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.19
• IUPAC Name: 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H32N4O3S2/c1-5-12-31-25(30-13-10-18(2)11-14-30)22(19(3)23(16-29)26(31)33)15-24-27(34)32(28(36)37-24)17-20-6-8-21(35-4)9-7-20/h6-9,15,18H,5,10-14,17H2,1-4H3/b24-15+
• InChIKey: NLVSFRNTRKITJO-BUVRLJJBSA-N
• XLogP: 5.08
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.08
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 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (CID 23429674) is 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is NLVSFRNTRKITJO-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-5-12-31-25(30-13-10-18(2)11-14-30)22(19(3)23(16-29)26(31)33)15-24-27(34)32(28(36)37-24)17-20-6-8-21(35-4)9-7-20/h6-9,15,18H,5,10-14,17H2,1-4H3/b24-15+.

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

5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 536.72 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).