[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C26H26N2O4S2 — CID 15944908

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 15944908) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 15944908
• Molecular Formula: C26H26N2O4S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.13
• IUPAC Name: [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CC(C)c1ccccc1NC(=O)COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S
• InChI: InChI=1S/C26H26N2O4S2/c1-18(2)20-12-6-7-13-21(20)27-23(29)17-32-24(30)15-16-28-25(31)22(34-26(28)33)14-8-11-19-9-4-3-5-10-19/h3-14,18H,15-17H2,1-2H3,(H,27,29)/b11-8+,22-14+
• InChIKey: SPUFIZQJQIIKKB-VMIYJPFUSA-N
• XLogP: 5.14
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.14
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 [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 15944908) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CC(C)c1ccccc1NC(=O)COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S.

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

The InChIKey is SPUFIZQJQIIKKB-VMIYJPFUSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-18(2)20-12-6-7-13-21(20)27-23(29)17-32-24(30)15-16-28-25(31)22(34-26(28)33)14-8-11-19-9-4-3-5-10-19/h3-14,18H,15-17H2,1-2H3,(H,27,29)/b11-8+,22-14+.

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

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 494.64 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 15944908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).