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

C24H16F2N2O5S3 — CID 58644467

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

4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (PubChem CID 58644467) has the molecular formula C24H16F2N2O5S3 and a molecular weight of 546.60 g/mol. Its IUPAC name is 4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 58644467
• Molecular Formula: C24H16F2N2O5S3
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.02
• IUPAC Name: 4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C\c2cc(-c3cc(F)cc(F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
• InChI: InChI=1S/C24H16F2N2O5S3/c25-14-5-12(6-15(26)8-14)13-7-17(35-11-13)10-20-22(31)28(24(34)36-20)4-3-21(30)27-16-1-2-18(23(32)33)19(29)9-16/h1-2,5-11,29H,3-4H2,(H,27,30)(H,32,33)/b20-10+
• InChIKey: YXEFBPPNBXUVDT-KEBDBYFISA-N
• XLogP: 5.33
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
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-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (CID 58644467) is 4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is O=C(CCN1C(=O)/C(=C\c2cc(-c3cc(F)cc(F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1.

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

The InChIKey is YXEFBPPNBXUVDT-KEBDBYFISA-N. The full InChI is InChI=1S/C24H16F2N2O5S3/c25-14-5-12(6-15(26)8-14)13-7-17(35-11-13)10-20-22(31)28(24(34)36-20)4-3-21(30)27-16-1-2-18(23(32)33)19(29)9-16/h1-2,5-11,29H,3-4H2,(H,27,30)(H,32,33)/b20-10+.

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

4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid has a molecular weight of 546.60 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5E)-5-[[4-(3,5-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 58644467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).