(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C20H14Cl2N2O3S — CID 135651694

About (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 135651694) has the molecular formula C20H14Cl2N2O3S and a molecular weight of 433.32 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 135651694
• Molecular Formula: C20H14Cl2N2O3S
• Molecular Weight: 433.32 g/mol
• Exact Mass: 432.01
• IUPAC Name: (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1ccc(-c2csc(/C(C#N)=C/c3cc(Cl)c(O)c(Cl)c3)n2)cc1OC
• InChI: InChI=1S/C20H14Cl2N2O3S/c1-26-17-4-3-12(8-18(17)27-2)16-10-28-20(24-16)13(9-23)5-11-6-14(21)19(25)15(22)7-11/h3-8,10,25H,1-2H3/b13-5+
• InChIKey: OMXWNANBWMUWSH-WLRTZDKTSA-N
• XLogP: 5.90
• TPSA: 75.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.32
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 135651694) is (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/c3cc(Cl)c(O)c(Cl)c3)n2)cc1OC.

What is the InChIKey of (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is OMXWNANBWMUWSH-WLRTZDKTSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3S/c1-26-17-4-3-12(8-18(17)27-2)16-10-28-20(24-16)13(9-23)5-11-6-14(21)19(25)15(22)7-11/h3-8,10,25H,1-2H3/b13-5+.

What are the key properties of (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 433.32 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135651694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).