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

C25H24N2O4S2 — CID 6388063

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

ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate (PubChem CID 6388063) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
• PubChem CID: 6388063
• Molecular Formula: C25H24N2O4S2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.12
• IUPAC Name: ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1
• InChI: InChI=1S/C25H24N2O4S2/c1-2-31-24(30)19-13-15-20(16-14-19)26-22(28)12-7-17-27-23(29)21(33-25(27)32)11-6-10-18-8-4-3-5-9-18/h3-6,8-11,13-16H,2,7,12,17H2,1H3,(H,26,28)/b10-6+,21-11-
• InChIKey: WGPSKVBWMKSAAF-SQBXPZIGSA-N
• XLogP: 5.04
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate (CID 6388063) is ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1.

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

The InChIKey is WGPSKVBWMKSAAF-SQBXPZIGSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-2-31-24(30)19-13-15-20(16-14-19)26-22(28)12-7-17-27-23(29)21(33-25(27)32)11-6-10-18-8-4-3-5-9-18/h3-6,8-11,13-16H,2,7,12,17H2,1H3,(H,26,28)/b10-6+,21-11-.

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

ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate has a molecular weight of 480.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate is sourced from PubChem (CID 6388063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).