4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

C21H17FN2O4S2 — CID 16630358

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

4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (PubChem CID 16630358) has the molecular formula C21H17FN2O4S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
• PubChem CID: 16630358
• Molecular Formula: C21H17FN2O4S2
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.06
• IUPAC Name: 4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
• SMILES: O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C21H17FN2O4S2/c22-16-5-2-1-4-14(16)12-17-19(26)24(21(29)30-17)11-3-6-18(25)23-15-9-7-13(8-10-15)20(27)28/h1-2,4-5,7-10,12H,3,6,11H2,(H,23,25)(H,27,28)/b17-12-
• InChIKey: AHLKYUYHCGLQFM-ATVHPVEESA-N
• XLogP: 4.14
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?

The IUPAC name of 4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (CID 16630358) is 4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

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

The canonical SMILES for 4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is AHLKYUYHCGLQFM-ATVHPVEESA-N. The full InChI is InChI=1S/C21H17FN2O4S2/c22-16-5-2-1-4-14(16)12-17-19(26)24(21(29)30-17)11-3-6-18(25)23-15-9-7-13(8-10-15)20(27)28/h1-2,4-5,7-10,12H,3,6,11H2,(H,23,25)(H,27,28)/b17-12-.

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

4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid has a molecular weight of 444.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is sourced from PubChem (CID 16630358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).