(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile

C23H21ClN2O3S — CID 110530315

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile (PubChem CID 110530315) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile
• PubChem CID: 110530315
• Molecular Formula: C23H21ClN2O3S
• Molecular Weight: 440.95 g/mol
• Exact Mass: 440.10
• IUPAC Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile
• SMILES: CCCOc1c(OC)cc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1OC
• InChI: InChI=1S/C23H21ClN2O3S/c1-4-9-29-22-20(27-2)11-15(12-21(22)28-3)10-17(13-25)23-26-19(14-30-23)16-5-7-18(24)8-6-16/h5-8,10-12,14H,4,9H2,1-3H3/b17-10-
• InChIKey: OBOJJSVGWSBXDP-YVLHZVERSA-N
• XLogP: 6.33
• TPSA: 64.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.95
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
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 (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile (CID 110530315) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile is CCCOc1c(OC)cc(/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-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile?

The InChIKey is OBOJJSVGWSBXDP-YVLHZVERSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-4-9-29-22-20(27-2)11-15(12-21(22)28-3)10-17(13-25)23-26-19(14-30-23)16-5-7-18(24)8-6-16/h5-8,10-12,14H,4,9H2,1-3H3/b17-10-.

What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile?

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 440.95 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110530315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).