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

C19H12NO3S2- — CID 2046278

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

4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 2046278) has the molecular formula C19H12NO3S2- and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: 4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 2046278
• Molecular Formula: C19H12NO3S2-
• Molecular Weight: 366.44 g/mol
• Exact Mass: 366.03
• IUPAC Name: 4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• SMILES: O=C([O-])c1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1
• InChI: InChI=1S/C19H13NO3S2/c21-17-16(8-4-7-13-5-2-1-3-6-13)25-19(24)20(17)15-11-9-14(10-12-15)18(22)23/h1-12H,(H,22,23)/p-1/b7-4+,16-8-
• InChIKey: AEAPRFCJDOSCGL-QSJINSDNSA-M
• XLogP: 3.01
• TPSA: 60.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
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 4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of 4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 2046278) is 4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

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

The canonical SMILES for 4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is O=C([O-])c1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1.

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

The InChIKey is AEAPRFCJDOSCGL-QSJINSDNSA-M. The full InChI is InChI=1S/C19H13NO3S2/c21-17-16(8-4-7-13-5-2-1-3-6-13)25-19(24)20(17)15-11-9-14(10-12-15)18(22)23/h1-12H,(H,22,23)/p-1/b7-4+,16-8-.

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

4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 366.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 2046278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).