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

C24H16F2N2O4S3 — CID 72763804

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

4-[[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 72763804) has the molecular formula C24H16F2N2O4S3 and a molecular weight of 530.60 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]methyl]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]methyl]benzoic acid
• PubChem CID: 72763804
• Molecular Formula: C24H16F2N2O4S3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.02
• IUPAC Name: 4-[[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]methyl]benzoic acid
• SMILES: O=C(CN1C(=O)C(=Cc2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H16F2N2O4S3/c25-18-6-5-15(8-19(18)26)16-7-17(34-12-16)9-20-22(30)28(24(33)35-20)11-21(29)27-10-13-1-3-14(4-2-13)23(31)32/h1-9,12H,10-11H2,(H,27,29)(H,31,32)
• InChIKey: UUCVSBSXSVYYCC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.91
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]methyl]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]methyl]benzoic acid (CID 72763804) is 4-[[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]methyl]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]methyl]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]methyl]benzoic acid is O=C(CN1C(=O)C(=Cc2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1ccc(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]methyl]benzoic acid?

The InChIKey is UUCVSBSXSVYYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O4S3/c25-18-6-5-15(8-19(18)26)16-7-17(34-12-16)9-20-22(30)28(24(33)35-20)11-21(29)27-10-13-1-3-14(4-2-13)23(31)32/h1-9,12H,10-11H2,(H,27,29)(H,31,32).

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]methyl]benzoic acid?

4-[[[2-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 530.60 g/mol, XLogP of 4.91, 7 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]methyl]benzoic acid is sourced from PubChem (CID 72763804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).