6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

C30H27N3O5S2 — CID 19116933

About 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19116933) has the molecular formula C30H27N3O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19116933
• Molecular Formula: C30H27N3O5S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.14
• IUPAC Name: 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)c3c(C)c(C#N)c(=O)n(CCc4ccccc4)c3O)C2=O)cc1
• InChI: InChI=1S/C30H27N3O5S2/c1-19-23(18-31)27(35)32(16-14-20-7-4-3-5-8-20)29(37)26(19)24(34)9-6-15-33-28(36)25(40-30(33)39)17-21-10-12-22(38-2)13-11-21/h3-5,7-8,10-13,17,37H,6,9,14-16H2,1-2H3/b25-17-
• InChIKey: WEAIRTINTPHGOV-UQQQWYQISA-N
• XLogP: 4.85
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 19116933) is 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The canonical SMILES for 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is COc1ccc(/C=C2\SC(=S)N(CCCC(=O)c3c(C)c(C#N)c(=O)n(CCc4ccccc4)c3O)C2=O)cc1.

What is the InChIKey of 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The InChIKey is WEAIRTINTPHGOV-UQQQWYQISA-N. The full InChI is InChI=1S/C30H27N3O5S2/c1-19-23(18-31)27(35)32(16-14-20-7-4-3-5-8-20)29(37)26(19)24(34)9-6-15-33-28(36)25(40-30(33)39)17-21-10-12-22(38-2)13-11-21/h3-5,7-8,10-13,17,37H,6,9,14-16H2,1-2H3/b25-17-.

What are the key properties of 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 573.70 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19116933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).