butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

C24H23ClN2O4S2 — CID 3697083

About butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 3697083) has the molecular formula C24H23ClN2O4S2 and a molecular weight of 503.05 g/mol. Its IUPAC name is butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 3697083
• Molecular Formula: C24H23ClN2O4S2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.08
• IUPAC Name: butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3Cl)SC2=S)cc1
• InChI: InChI=1S/C24H23ClN2O4S2/c1-2-3-14-31-23(30)16-8-10-18(11-9-16)26-21(28)12-13-27-22(29)20(33-24(27)32)15-17-6-4-5-7-19(17)25/h4-11,15H,2-3,12-14H2,1H3,(H,26,28)
• InChIKey: VWVNZFRNOMHRSI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 3697083) is butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The canonical SMILES for butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3Cl)SC2=S)cc1.

What is the InChIKey of butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The InChIKey is VWVNZFRNOMHRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S2/c1-2-3-14-31-23(30)16-8-10-18(11-9-16)26-21(28)12-13-27-22(29)20(33-24(27)32)15-17-6-4-5-7-19(17)25/h4-11,15H,2-3,12-14H2,1H3,(H,26,28).

What are the key properties of butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 503.05 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 3697083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).