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

C21H17N3O5S2 — CID 19115062

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

6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115062) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19115062
• Molecular Formula: C21H17N3O5S2
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.06
• IUPAC Name: 6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C2\SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C)c3O)C2=O)cc1
• InChI: InChI=1S/C21H17N3O5S2/c1-11-14(9-22)18(26)23(2)20(28)17(11)15(25)10-24-19(27)16(31-21(24)30)8-12-4-6-13(29-3)7-5-12/h4-8,28H,10H2,1-3H3/b16-8-
• InChIKey: UHMSLKPTFMUUNH-PXNMLYILSA-N
• XLogP: 2.36
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.36
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-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 19115062) is 6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

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

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

The InChIKey is UHMSLKPTFMUUNH-PXNMLYILSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c1-11-14(9-22)18(26)23(2)20(28)17(11)15(25)10-24-19(27)16(31-21(24)30)8-12-4-6-13(29-3)7-5-12/h4-8,28H,10H2,1-3H3/b16-8-.

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

6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 455.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).