[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate

C20H13Cl2NO3S2 — CID 2258166

About [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate

[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 2258166) has the molecular formula C20H13Cl2NO3S2 and a molecular weight of 450.37 g/mol. Its IUPAC name is [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 2258166
• Molecular Formula: C20H13Cl2NO3S2
• Molecular Weight: 450.37 g/mol
• Exact Mass: 448.97
• IUPAC Name: [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S
• InChI: InChI=1S/C20H13Cl2NO3S2/c1-2-9-23-18(24)17(28-20(23)27)10-12-3-6-14(7-4-12)26-19(25)15-8-5-13(21)11-16(15)22/h2-8,10-11H,1,9H2/b17-10+
• InChIKey: WLFTZBZBBOKFSH-LICLKQGHSA-N
• XLogP: 5.60
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate (CID 2258166) is [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate is C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S.

What is the InChIKey of [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is WLFTZBZBBOKFSH-LICLKQGHSA-N. The full InChI is InChI=1S/C20H13Cl2NO3S2/c1-2-9-23-18(24)17(28-20(23)27)10-12-3-6-14(7-4-12)26-19(25)15-8-5-13(21)11-16(15)22/h2-8,10-11H,1,9H2/b17-10+.

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

[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 450.37 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 2258166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).