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

C17H15N3O3S2 — CID 72655400

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

4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655400) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72655400
• Molecular Formula: C17H15N3O3S2
• Molecular Weight: 373.46 g/mol
• Exact Mass: 373.06
• IUPAC Name: 4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2ccc(-n3ccnc3)cc2)SC1=S
• InChI: InChI=1S/C17H15N3O3S2/c21-15(22)2-1-8-20-16(23)14(25-17(20)24)10-12-3-5-13(6-4-12)19-9-7-18-11-19/h3-7,9-11H,1-2,8H2,(H,21,22)
• InChIKey: FNFPMKWFGPIYEV-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.46
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655400) is 4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc(-n3ccnc3)cc2)SC1=S.

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

The InChIKey is FNFPMKWFGPIYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c21-15(22)2-1-8-20-16(23)14(25-17(20)24)10-12-3-5-13(6-4-12)19-9-7-18-11-19/h3-7,9-11H,1-2,8H2,(H,21,22).

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

4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 373.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).