4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C15H13N3O3S3 — CID 72654731

About 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654731) has the molecular formula C15H13N3O3S3 and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72654731
• Molecular Formula: C15H13N3O3S3
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.01
• IUPAC Name: 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CSc1nc(C=C2SC(=S)N(CCCC(=O)O)C2=O)ccc1C#N
• InChI: InChI=1S/C15H13N3O3S3/c1-23-13-9(8-16)4-5-10(17-13)7-11-14(21)18(15(22)24-11)6-2-3-12(19)20/h4-5,7H,2-3,6H2,1H3,(H,19,20)
• InChIKey: BLLGWNNKYRNXSK-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654731) is 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CSc1nc(C=C2SC(=S)N(CCCC(=O)O)C2=O)ccc1C#N.

What is the InChIKey of 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is BLLGWNNKYRNXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S3/c1-23-13-9(8-16)4-5-10(17-13)7-11-14(21)18(15(22)24-11)6-2-3-12(19)20/h4-5,7H,2-3,6H2,1H3,(H,19,20).

What are the key properties of 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 379.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-cyano-6-methylsulfanyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).