N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C28H24FN3O2S2 — CID 126114011

About N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126114011) has the molecular formula C28H24FN3O2S2 and a molecular weight of 517.65 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126114011
• Molecular Formula: C28H24FN3O2S2
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.13
• IUPAC Name: N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1cc(N2CCCC2)ccc1/C=C1/SC(=S)N(c2cccc(C(=O)Nc3ccc(F)cc3)c2)C1=O
• InChI: InChI=1S/C28H24FN3O2S2/c1-18-15-23(31-13-2-3-14-31)12-7-19(18)17-25-27(34)32(28(35)36-25)24-6-4-5-20(16-24)26(33)30-22-10-8-21(29)9-11-22/h4-12,15-17H,2-3,13-14H2,1H3,(H,30,33)/b25-17+
• InChIKey: TVZZZRIPILUHMV-KOEQRZSOSA-N
• XLogP: 6.39
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126114011) is N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1cc(N2CCCC2)ccc1/C=C1/SC(=S)N(c2cccc(C(=O)Nc3ccc(F)cc3)c2)C1=O.

What is the InChIKey of N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is TVZZZRIPILUHMV-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H24FN3O2S2/c1-18-15-23(31-13-2-3-14-31)12-7-19(18)17-25-27(34)32(28(35)36-25)24-6-4-5-20(16-24)26(33)30-22-10-8-21(29)9-11-22/h4-12,15-17H,2-3,13-14H2,1H3,(H,30,33)/b25-17+.

What are the key properties of N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 517.65 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126114011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).