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

C25H18ClNO4S2 — CID 2922762

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

[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 2922762) has the molecular formula C25H18ClNO4S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 2922762
• Molecular Formula: C25H18ClNO4S2
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.04
• IUPAC Name: [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: COc1cc(C=C2SC(=S)N(c3ccccc3C)C2=O)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H18ClNO4S2/c1-15-5-3-4-6-19(15)27-23(28)22(33-25(27)32)14-16-7-12-20(21(13-16)30-2)31-24(29)17-8-10-18(26)11-9-17/h3-14H,1-2H3
• InChIKey: CTWMBOFARYROLP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.28
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-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 2922762) is [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(C=C2SC(=S)N(c3ccccc3C)C2=O)ccc1OC(=O)c1ccc(Cl)cc1.

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

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

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

[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 496.01 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 2922762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).