[4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate

C22H16Cl2N2O4S — CID 6065066

About [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate

[4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 6065066) has the molecular formula C22H16Cl2N2O4S and a molecular weight of 475.35 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
• PubChem CID: 6065066
• Molecular Formula: C22H16Cl2N2O4S
• Molecular Weight: 475.35 g/mol
• Exact Mass: 474.02
• IUPAC Name: [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
• SMILES: COc1cc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc(OC)c1OC(C)=O
• InChI: InChI=1S/C22H16Cl2N2O4S/c1-12(27)30-21-19(28-2)7-13(8-20(21)29-3)6-14(10-25)22-26-18(11-31-22)16-5-4-15(23)9-17(16)24/h4-9,11H,1-3H3/b14-6+
• InChIKey: PMCPLXZTYKHMIQ-MKMNVTDBSA-N
• XLogP: 6.12
• TPSA: 81.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.35
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?

The IUPAC name of [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate (CID 6065066) is [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate.

What is the SMILES notation for [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?

The canonical SMILES for [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc(OC)c1OC(C)=O.

What is the InChIKey of [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?

The InChIKey is PMCPLXZTYKHMIQ-MKMNVTDBSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4S/c1-12(27)30-21-19(28-2)7-13(8-20(21)29-3)6-14(10-25)22-26-18(11-31-22)16-5-4-15(23)9-17(16)24/h4-9,11H,1-3H3/b14-6+.

What are the key properties of [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?

[4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 475.35 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 6065066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).