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

C22H18Cl2N2O6S2 — CID 126268130

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

3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126268130) has the molecular formula C22H18Cl2N2O6S2 and a molecular weight of 541.43 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 126268130
• Molecular Formula: C22H18Cl2N2O6S2
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.00
• IUPAC Name: 3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H18Cl2N2O6S2/c1-31-16-9-12(10-17-21(30)26(22(33)34-17)8-7-19(28)29)5-6-15(16)32-11-18(27)25-14-4-2-3-13(23)20(14)24/h2-6,9-10H,7-8,11H2,1H3,(H,25,27)(H,28,29)/b17-10-
• InChIKey: GINRMIOTHBCGAU-YVLHZVERSA-N
• XLogP: 4.70
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	4.70
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-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 126268130) is 3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is GINRMIOTHBCGAU-YVLHZVERSA-N. The full InChI is InChI=1S/C22H18Cl2N2O6S2/c1-31-16-9-12(10-17-21(30)26(22(33)34-17)8-7-19(28)29)5-6-15(16)32-11-18(27)25-14-4-2-3-13(23)20(14)24/h2-6,9-10H,7-8,11H2,1H3,(H,25,27)(H,28,29)/b17-10-.

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

3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 541.43 g/mol, XLogP of 4.70, 9 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-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126268130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).