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

C24H16ClNO4S2 — CID 4525384

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

[3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 4525384) has the molecular formula C24H16ClNO4S2 and a molecular weight of 481.98 g/mol. Its IUPAC name is [3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 4525384
• Molecular Formula: C24H16ClNO4S2
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.02
• IUPAC Name: [3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
• SMILES: COc1cc(OC(=O)c2ccc(Cl)cc2)ccc1C=C1SC(=S)N(c2ccccc2)C1=O
• InChI: InChI=1S/C24H16ClNO4S2/c1-29-20-14-19(30-23(28)15-7-10-17(25)11-8-15)12-9-16(20)13-21-22(27)26(24(31)32-21)18-5-3-2-4-6-18/h2-14H,1H3
• InChIKey: CMMCTHMBOUMYPY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.97
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 [3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate (CID 4525384) is [3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate is COc1cc(OC(=O)c2ccc(Cl)cc2)ccc1C=C1SC(=S)N(c2ccccc2)C1=O.

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

The InChIKey is CMMCTHMBOUMYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO4S2/c1-29-20-14-19(30-23(28)15-7-10-17(25)11-8-15)12-9-16(20)13-21-22(27)26(24(31)32-21)18-5-3-2-4-6-18/h2-14H,1H3.

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

[3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 481.98 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4525384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).