4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C22H14ClN3O5S2 — CID 126348119

About 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126348119) has the molecular formula C22H14ClN3O5S2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126348119
• Molecular Formula: C22H14ClN3O5S2
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.01
• IUPAC Name: 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1ccc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccc(Cl)cc4)C3=O)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H14ClN3O5S2/c1-12-2-3-14(10-17(12)26(29)30)18-9-8-16(31-18)11-19-21(28)25(22(32)33-19)24-20(27)13-4-6-15(23)7-5-13/h2-11H,1H3,(H,24,27)/b19-11+
• InChIKey: BHMDMJJSBPQYFZ-YBFXNURJSA-N
• XLogP: 5.36
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126348119) is 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccc(Cl)cc4)C3=O)o2)cc1[N+](=O)[O-].

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

The InChIKey is BHMDMJJSBPQYFZ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H14ClN3O5S2/c1-12-2-3-14(10-17(12)26(29)30)18-9-8-16(31-18)11-19-21(28)25(22(32)33-19)24-20(27)13-4-6-15(23)7-5-13/h2-11H,1H3,(H,24,27)/b19-11+.

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

4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 499.96 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126348119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).