5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid

C20H15FN2O5S2 — CID 4757361

About 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid

5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (PubChem CID 4757361) has the molecular formula C20H15FN2O5S2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 4757361
• Molecular Formula: C20H15FN2O5S2
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.04
• IUPAC Name: 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
• SMILES: O=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C20H15FN2O5S2/c21-14-4-2-1-3-11(14)9-16-18(26)23(20(29)30-16)8-7-17(25)22-12-5-6-15(24)13(10-12)19(27)28/h1-6,9-10,24H,7-8H2,(H,22,25)(H,27,28)
• InChIKey: HJZDXPYCCBQWDA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (CID 4757361) is 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is O=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?

The InChIKey is HJZDXPYCCBQWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5S2/c21-14-4-2-1-3-11(14)9-16-18(26)23(20(29)30-16)8-7-17(25)22-12-5-6-15(24)13(10-12)19(27)28/h1-6,9-10,24H,7-8H2,(H,22,25)(H,27,28).

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

5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid has a molecular weight of 446.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 4757361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).