3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C23H21ClN2O6S2 — CID 126261166

About 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126261166) has the molecular formula C23H21ClN2O6S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 126261166
• Molecular Formula: C23H21ClN2O6S2
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.05
• IUPAC Name: 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C23H21ClN2O6S2/c1-2-31-18-11-14(12-19-22(30)26(23(33)34-19)10-9-21(28)29)7-8-17(18)32-13-20(27)25-16-6-4-3-5-15(16)24/h3-8,11-12H,2,9-10,13H2,1H3,(H,25,27)(H,28,29)/b19-12-
• InChIKey: GONBPATXZOWUAE-UNOMPAQXSA-N
• XLogP: 4.43
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 126261166) is 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is GONBPATXZOWUAE-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H21ClN2O6S2/c1-2-31-18-11-14(12-19-22(30)26(23(33)34-19)10-9-21(28)29)7-8-17(18)32-13-20(27)25-16-6-4-3-5-15(16)24/h3-8,11-12H,2,9-10,13H2,1H3,(H,25,27)(H,28,29)/b19-12-.

What are the key properties of 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 521.02 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126261166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).