6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile

C22H19N3O4S2 — CID 19115057

About 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile

6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile (PubChem CID 19115057) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 19115057
• Molecular Formula: C22H19N3O4S2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.08
• IUPAC Name: 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1ccc(/C=C2\SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C)c3O)C2=O)cc1
• InChI: InChI=1S/C22H19N3O4S2/c1-12-4-6-14(7-5-12)10-17-20(28)25(22(30)31-17)9-8-16(26)18-13(2)15(11-23)19(27)24(3)21(18)29/h4-7,10,29H,8-9H2,1-3H3/b17-10-
• InChIKey: LLBPBCORGUYVEP-YVLHZVERSA-N
• XLogP: 3.05
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
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 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile (CID 19115057) is 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile is Cc1ccc(/C=C2\SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C)c3O)C2=O)cc1.

What is the InChIKey of 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile?

The InChIKey is LLBPBCORGUYVEP-YVLHZVERSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-12-4-6-14(7-5-12)10-17-20(28)25(22(30)31-17)9-8-16(26)18-13(2)15(11-23)19(27)24(3)21(18)29/h4-7,10,29H,8-9H2,1-3H3/b17-10-.

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

6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 453.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1,4-dimethyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).