2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid

C15H14N2O4S2 — CID 6388437

About 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid

2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (PubChem CID 6388437) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
• PubChem CID: 6388437
• Molecular Formula: C15H14N2O4S2
• Molecular Weight: 350.42 g/mol
• Exact Mass: 350.04
• IUPAC Name: 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
• SMILES: CC(NC(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)O
• InChI: InChI=1S/C15H14N2O4S2/c1-9(14(20)21)16-12(18)8-17-13(19)11(23-15(17)22)7-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,16,18)(H,20,21)/b11-7+
• InChIKey: JHGIPNFTKMENQV-YRNVUSSQSA-N
• XLogP: 1.48
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.42
LogP ≤ 5	1.48
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-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (CID 6388437) is 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is CC(NC(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)O.

What is the InChIKey of 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?

The InChIKey is JHGIPNFTKMENQV-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-9(14(20)21)16-12(18)8-17-13(19)11(23-15(17)22)7-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,16,18)(H,20,21)/b11-7+.

What are the key properties of 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?

2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 6388437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).