[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate

C25H17ClN2O6S2 — CID 7028801

About [4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate

[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate (PubChem CID 7028801) has the molecular formula C25H17ClN2O6S2 and a molecular weight of 541.01 g/mol. Its IUPAC name is [4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
• PubChem CID: 7028801
• Molecular Formula: C25H17ClN2O6S2
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.02
• IUPAC Name: [4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccccc3Cl)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H17ClN2O6S2/c1-2-33-21-12-15(10-11-20(21)34-24(30)16-6-5-7-17(14-16)28(31)32)13-22-23(29)27(25(35)36-22)19-9-4-3-8-18(19)26/h3-14H,2H2,1H3/b22-13+
• InChIKey: SZFSUOBEENVDII-LPYMAVHISA-N
• XLogP: 6.27
• TPSA: 98.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate (CID 7028801) is [4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate.

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

The canonical SMILES for [4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate is CCOc1cc(/C=C2/SC(=S)N(c3ccccc3Cl)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is SZFSUOBEENVDII-LPYMAVHISA-N. The full InChI is InChI=1S/C25H17ClN2O6S2/c1-2-33-21-12-15(10-11-20(21)34-24(30)16-6-5-7-17(14-16)28(31)32)13-22-23(29)27(25(35)36-22)19-9-4-3-8-18(19)26/h3-14H,2H2,1H3/b22-13+.

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

[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate has a molecular weight of 541.01 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate is sourced from PubChem (CID 7028801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).