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

C22H18N2O4S2 — CID 1321269

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

3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 1321269) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 1321269
• Molecular Formula: C22H18N2O4S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.07
• IUPAC Name: 3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C22H18N2O4S2/c25-19(23-17-10-5-9-16(14-17)21(27)28)12-13-24-20(26)18(30-22(24)29)11-4-8-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,23,25)(H,27,28)/b8-4+,18-11-
• InChIKey: REKMQJYETOXPRJ-KGTQDBRDSA-N
• XLogP: 4.17
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	4.17
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 3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 1321269) is 3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

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

The canonical SMILES for 3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1.

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

The InChIKey is REKMQJYETOXPRJ-KGTQDBRDSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c25-19(23-17-10-5-9-16(14-17)21(27)28)12-13-24-20(26)18(30-22(24)29)11-4-8-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,23,25)(H,27,28)/b8-4+,18-11-.

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

3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 1321269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).