[2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate

C25H18ClNO4S2 — CID 2181355

About [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate

[2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate (PubChem CID 2181355) has the molecular formula C25H18ClNO4S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 2181355
• Molecular Formula: C25H18ClNO4S2
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.04
• IUPAC Name: [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H18ClNO4S2/c1-2-30-21-14-16(12-13-20(21)31-24(29)18-10-6-7-11-19(18)26)15-22-23(28)27(25(32)33-22)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-15-
• InChIKey: ANNDUWOJKHULKN-JCMHNJIXSA-N
• XLogP: 6.36
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate (CID 2181355) is [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate is CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Cl.

What is the InChIKey of [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate?

The InChIKey is ANNDUWOJKHULKN-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H18ClNO4S2/c1-2-30-21-14-16(12-13-20(21)31-24(29)18-10-6-7-11-19(18)26)15-22-23(28)27(25(32)33-22)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-15-.

What are the key properties of [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate?

[2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate has a molecular weight of 496.01 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 2181355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).