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

C23H14F2N2O4S3 — CID 72954795

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

4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 72954795) has the molecular formula C23H14F2N2O4S3 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
• PubChem CID: 72954795
• Molecular Formula: C23H14F2N2O4S3
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.01
• IUPAC Name: 4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
• SMILES: O=C(CN1C(=O)C(=Cc2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H14F2N2O4S3/c24-17-6-3-13(8-18(17)25)14-7-16(33-11-14)9-19-21(29)27(23(32)34-19)10-20(28)26-15-4-1-12(2-5-15)22(30)31/h1-9,11H,10H2,(H,26,28)(H,30,31)
• InChIKey: VQNHLFPCVIEEAQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.23
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-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 72954795) is 4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)C(=Cc2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is VQNHLFPCVIEEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2O4S3/c24-17-6-3-13(8-18(17)25)14-7-16(33-11-14)9-19-21(29)27(23(32)34-19)10-20(28)26-15-4-1-12(2-5-15)22(30)31/h1-9,11H,10H2,(H,26,28)(H,30,31).

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

4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 516.57 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 72954795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).