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

C25H18F2N2O5S3 — CID 58642597

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

4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58642597) has the molecular formula C25H18F2N2O5S3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 58642597
• Molecular Formula: C25H18F2N2O5S3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.03
• IUPAC Name: 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: COc1sc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C25H18F2N2O5S3/c1-34-24-17(14-4-7-18(26)19(27)10-14)11-16(36-24)12-20-22(31)29(25(35)37-20)9-8-21(30)28-15-5-2-13(3-6-15)23(32)33/h2-7,10-12H,8-9H2,1H3,(H,28,30)(H,32,33)/b20-12-
• InChIKey: BBXYIFXXQBADHX-NDENLUEZSA-N
• XLogP: 5.63
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
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-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58642597) is 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is COc1sc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1-c1ccc(F)c(F)c1.

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

The InChIKey is BBXYIFXXQBADHX-NDENLUEZSA-N. The full InChI is InChI=1S/C25H18F2N2O5S3/c1-34-24-17(14-4-7-18(26)19(27)10-14)11-16(36-24)12-20-22(31)29(25(35)37-20)9-8-21(30)28-15-5-2-13(3-6-15)23(32)33/h2-7,10-12H,8-9H2,1H3,(H,28,30)(H,32,33)/b20-12-.

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

4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 560.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58642597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).