[4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate

C21H17ClN2O5S2 — CID 126357797

About [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate

[4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate (PubChem CID 126357797) has the molecular formula C21H17ClN2O5S2 and a molecular weight of 476.96 g/mol. Its IUPAC name is [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate
• PubChem CID: 126357797
• Molecular Formula: C21H17ClN2O5S2
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.03
• IUPAC Name: [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OC(C)=O
• InChI: InChI=1S/C21H17ClN2O5S2/c1-3-28-17-10-13(4-9-16(17)29-12(2)25)11-18-20(27)24(21(30)31-18)23-19(26)14-5-7-15(22)8-6-14/h4-11H,3H2,1-2H3,(H,23,26)/b18-11+
• InChIKey: WFFZIHYHTPJILQ-WOJGMQOQSA-N
• XLogP: 4.21
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate?

The IUPAC name of [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate (CID 126357797) is [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate.

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

The canonical SMILES for [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OC(C)=O.

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

The InChIKey is WFFZIHYHTPJILQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H17ClN2O5S2/c1-3-28-17-10-13(4-9-16(17)29-12(2)25)11-18-20(27)24(21(30)31-18)23-19(26)14-5-7-15(22)8-6-14/h4-11H,3H2,1-2H3,(H,23,26)/b18-11+.

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

[4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate has a molecular weight of 476.96 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate is sourced from PubChem (CID 126357797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).