4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C20H15ClN2O6S2 — CID 72654395

About 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654395) has the molecular formula C20H15ClN2O6S2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72654395
• Molecular Formula: C20H15ClN2O6S2
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.01
• IUPAC Name: 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2ccc(Oc3cccc(Cl)c3)c([N+](=O)[O-])c2)SC1=S
• InChI: InChI=1S/C20H15ClN2O6S2/c21-13-3-1-4-14(11-13)29-16-7-6-12(9-15(16)23(27)28)10-17-19(26)22(20(30)31-17)8-2-5-18(24)25/h1,3-4,6-7,9-11H,2,5,8H2,(H,24,25)
• InChIKey: JWHHSWPSHVFOGH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	5.11
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-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654395) is 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc(Oc3cccc(Cl)c3)c([N+](=O)[O-])c2)SC1=S.

What is the InChIKey of 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is JWHHSWPSHVFOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O6S2/c21-13-3-1-4-14(11-13)29-16-7-6-12(9-15(16)23(27)28)10-17-19(26)22(20(30)31-17)8-2-5-18(24)25/h1,3-4,6-7,9-11H,2,5,8H2,(H,24,25).

What are the key properties of 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 478.94 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).