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

C19H16N2O3S2 — CID 72654401

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

4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654401) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72654401
• Molecular Formula: C19H16N2O3S2
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.06
• IUPAC Name: 4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2cnccc2-c2ccccc2)SC1=S
• InChI: InChI=1S/C19H16N2O3S2/c22-17(23)7-4-10-21-18(24)16(26-19(21)25)11-14-12-20-9-8-15(14)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,22,23)
• InChIKey: QJEAELBTXGZICV-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654401) is 4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2cnccc2-c2ccccc2)SC1=S.

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

The InChIKey is QJEAELBTXGZICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c22-17(23)7-4-10-21-18(24)16(26-19(21)25)11-14-12-20-9-8-15(14)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,22,23).

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

4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 384.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-oxo-5-[(4-phenyl-3-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).