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

C20H15FN2O5S2 — CID 6533031

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

5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (PubChem CID 6533031) has the molecular formula C20H15FN2O5S2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 6533031
• Molecular Formula: C20H15FN2O5S2
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.04
• IUPAC Name: 5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
• SMILES: CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
• InChI: InChI=1S/C20H15FN2O5S2/c1-10(17(25)22-13-6-7-15(24)14(9-13)19(27)28)23-18(26)16(30-20(23)29)8-11-2-4-12(21)5-3-11/h2-10,24H,1H3,(H,22,25)(H,27,28)/b16-8-
• InChIKey: ULMVMMPYBXOFLN-PXNMLYILSA-N
• XLogP: 3.46
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• 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-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (CID 6533031) is 5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S.

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

The InChIKey is ULMVMMPYBXOFLN-PXNMLYILSA-N. The full InChI is InChI=1S/C20H15FN2O5S2/c1-10(17(25)22-13-6-7-15(24)14(9-13)19(27)28)23-18(26)16(30-20(23)29)8-11-2-4-12(21)5-3-11/h2-10,24H,1H3,(H,22,25)(H,27,28)/b16-8-.

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

5-[2-[(5Z)-5-[(4-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, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 6533031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).