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

C22H14N2O6S2 — CID 18841207

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

methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 18841207) has the molecular formula C22H14N2O6S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 18841207
• Molecular Formula: C22H14N2O6S2
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.03
• IUPAC Name: methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S
• InChI: InChI=1S/C22H14N2O6S2/c1-29-21(26)16-7-2-3-8-17(16)23-20(25)19(32-22(23)31)12-15-9-10-18(30-15)13-5-4-6-14(11-13)24(27)28/h2-12H,1H3/b19-12+
• InChIKey: HMJKPUNWFDCKQV-XDHOZWIPSA-N
• XLogP: 5.05
• TPSA: 102.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 18841207) is methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

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

The canonical SMILES for methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is COC(=O)c1ccccc1N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S.

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

The InChIKey is HMJKPUNWFDCKQV-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H14N2O6S2/c1-29-21(26)16-7-2-3-8-17(16)23-20(25)19(32-22(23)31)12-15-9-10-18(30-15)13-5-4-6-14(11-13)24(27)28/h2-12H,1H3/b19-12+.

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

methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 466.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 18841207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).