2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C20H16N2O4S2 — CID 1380198

About 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 1380198) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 1380198
• Molecular Formula: C20H16N2O4S2
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.06
• IUPAC Name: 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C20H16N2O4S2/c23-17(21-15-9-5-4-8-14(15)19(25)26)10-11-22-18(24)16(28-20(22)27)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,23)(H,25,26)/b16-12-
• InChIKey: XCFQAKOEBFYOFV-VBKFSLOCSA-N
• XLogP: 3.61
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 1380198) is 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

What is the SMILES notation for 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The canonical SMILES for 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The InChIKey is XCFQAKOEBFYOFV-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c23-17(21-15-9-5-4-8-14(15)19(25)26)10-11-22-18(24)16(28-20(22)27)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,23)(H,25,26)/b16-12-.

What are the key properties of 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 1380198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).