(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile

C22H19ClN2O2S — CID 110531810

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile (PubChem CID 110531810) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile
• PubChem CID: 110531810
• Molecular Formula: C22H19ClN2O2S
• Molecular Weight: 410.93 g/mol
• Exact Mass: 410.09
• IUPAC Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile
• SMILES: CCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1OC
• InChI: InChI=1S/C22H19ClN2O2S/c1-3-10-27-20-9-4-15(12-21(20)26-2)11-17(13-24)22-25-19(14-28-22)16-5-7-18(23)8-6-16/h4-9,11-12,14H,3,10H2,1-2H3/b17-11-
• InChIKey: HHCLDZYHMDKFLR-BOPFTXTBSA-N
• XLogP: 6.33
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.93
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile (CID 110531810) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1OC.

What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile?

The InChIKey is HHCLDZYHMDKFLR-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-3-10-27-20-9-4-15(12-21(20)26-2)11-17(13-24)22-25-19(14-28-22)16-5-7-18(23)8-6-16/h4-9,11-12,14H,3,10H2,1-2H3/b17-11-.

What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile?

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 410.93 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110531810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).