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

C29H25N3O5S2 — CID 19117736

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-(1-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-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19117736) 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-(1-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-(1-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19117736
• 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-(1-phenylethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C(C)c4ccccc4)c3O)C2=O)cc1
• InChI: InChI=1S/C29H25N3O5S2/c1-17-22(16-30)26(34)32(18(2)20-7-5-4-6-8-20)28(36)25(17)23(33)13-14-31-27(35)24(39-29(31)38)15-19-9-11-21(37-3)12-10-19/h4-12,15,18,36H,13-14H2,1-3H3/b24-15-
• InChIKey: FEYSPRSIAPTSGR-IWIPYMOSSA-N
• XLogP: 4.83
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.83
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-(1-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-(1-phenylethyl)pyridine-3-carbonitrile (CID 19117736) 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-(1-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-(1-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-(1-phenylethyl)pyridine-3-carbonitrile is COc1ccc(/C=C2\SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C(C)c4ccccc4)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-(1-phenylethyl)pyridine-3-carbonitrile?

The InChIKey is FEYSPRSIAPTSGR-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H25N3O5S2/c1-17-22(16-30)26(34)32(18(2)20-7-5-4-6-8-20)28(36)25(17)23(33)13-14-31-27(35)24(39-29(31)38)15-19-9-11-21(37-3)12-10-19/h4-12,15,18,36H,13-14H2,1-3H3/b24-15-.

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-(1-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-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 559.67 g/mol, XLogP of 4.83, 8 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-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).