methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

C22H19Cl2N3O6S2 — CID 18772861

About methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 18772861) has the molecular formula C22H19Cl2N3O6S2 and a molecular weight of 556.45 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
• PubChem CID: 18772861
• Molecular Formula: C22H19Cl2N3O6S2
• Molecular Weight: 556.45 g/mol
• Exact Mass: 555.01
• IUPAC Name: methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)OC
• InChI: InChI=1S/C22H19Cl2N3O6S2/c1-3-32-17-8-12(4-7-16(17)33-11-19(28)31-2)9-18-20(29)27(22(34)35-18)26-21(30)25-13-5-6-14(23)15(24)10-13/h4-10H,3,11H2,1-2H3,(H2,25,26,30)/b18-9+
• InChIKey: YYDOMOZSHKHRAV-GIJQJNRQSA-N
• XLogP: 4.88
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (CID 18772861) is methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)OC.

What is the InChIKey of methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The InChIKey is YYDOMOZSHKHRAV-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H19Cl2N3O6S2/c1-3-32-17-8-12(4-7-16(17)33-11-19(28)31-2)9-18-20(29)27(22(34)35-18)26-21(30)25-13-5-6-14(23)15(24)10-13/h4-10H,3,11H2,1-2H3,(H2,25,26,30)/b18-9+.

What are the key properties of methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 556.45 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 18772861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).