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

C29H25N3O5S2 — CID 19116932

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

6-hydroxy-5-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19116932) has the molecular formula C29H25N3O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 6-hydroxy-5-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-5-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19116932
• Molecular Formula: C29H25N3O5S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.12
• IUPAC Name: 6-hydroxy-5-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(CCc4ccccc4)c3O)C2=O)cc1
• InChI: InChI=1S/C29H25N3O5S2/c1-18-22(17-30)26(34)31(14-12-19-6-4-3-5-7-19)28(36)25(18)23(33)13-15-32-27(35)24(39-29(32)38)16-20-8-10-21(37-2)11-9-20/h3-11,16,36H,12-15H2,1-2H3/b24-16-
• InChIKey: BDDWEIPHVGYQOS-JLPGSUDCSA-N
• XLogP: 4.46
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.46
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-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-5-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 19116932) is 6-hydroxy-5-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

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

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

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

The InChIKey is BDDWEIPHVGYQOS-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H25N3O5S2/c1-18-22(17-30)26(34)31(14-12-19-6-4-3-5-7-19)28(36)25(18)23(33)13-15-32-27(35)24(39-29(32)38)16-20-8-10-21(37-2)11-9-20/h3-11,16,36H,12-15H2,1-2H3/b24-16-.

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

6-hydroxy-5-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 559.67 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19116932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).