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

C25H18F2N2O4S3 — CID 58643692

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

4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid (PubChem CID 58643692) has the molecular formula C25H18F2N2O4S3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid
• PubChem CID: 58643692
• Molecular Formula: C25H18F2N2O4S3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.04
• IUPAC Name: 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H18F2N2O4S3/c26-19-6-5-16(10-20(19)27)17-9-18(35-13-17)11-21-23(31)29(25(34)36-21)8-7-22(30)28-12-14-1-3-15(4-2-14)24(32)33/h1-6,9-11,13H,7-8,12H2,(H,28,30)(H,32,33)/b21-11-
• InChIKey: FKBFXFUATFAFNE-NHDPSOOVSA-N
• XLogP: 5.30
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid?

The IUPAC name of 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid (CID 58643692) is 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1ccc(C(=O)O)cc1.

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

The InChIKey is FKBFXFUATFAFNE-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H18F2N2O4S3/c26-19-6-5-16(10-20(19)27)17-9-18(35-13-17)11-21-23(31)29(25(34)36-21)8-7-22(30)28-12-14-1-3-15(4-2-14)24(32)33/h1-6,9-11,13H,7-8,12H2,(H,28,30)(H,32,33)/b21-11-.

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

4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid has a molecular weight of 544.63 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 58643692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).