3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate

C21H17N2O4S2- — CID 3524630

About 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate

3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate (PubChem CID 3524630) has the molecular formula C21H17N2O4S2- and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate.

Molecular Properties

• Compound Name: 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
• PubChem CID: 3524630
• Molecular Formula: C21H17N2O4S2-
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.06
• IUPAC Name: 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
• SMILES: O=C(CCCN1C(=O)SC(=Cc2ccccc2)C1=S)Nc1cccc(C(=O)[O-])c1
• InChI: InChI=1S/C21H18N2O4S2/c24-18(22-16-9-4-8-15(13-16)20(25)26)10-5-11-23-19(28)17(29-21(23)27)12-14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,25,26)/p-1
• InChIKey: YFAPFDRRUXKZBJ-UHFFFAOYSA-M
• XLogP: 3.31
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?

The IUPAC name of 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate (CID 3524630) is 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate.

What is the SMILES notation for 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?

The canonical SMILES for 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate is O=C(CCCN1C(=O)SC(=Cc2ccccc2)C1=S)Nc1cccc(C(=O)[O-])c1.

What is the InChIKey of 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?

The InChIKey is YFAPFDRRUXKZBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N2O4S2/c24-18(22-16-9-4-8-15(13-16)20(25)26)10-5-11-23-19(28)17(29-21(23)27)12-14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,25,26)/p-1.

What are the key properties of 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?

3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate has a molecular weight of 425.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 3524630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).