(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H15ClN2O2S2 — CID 110532290

About (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110532290) has the molecular formula C19H15ClN2O2S2 and a molecular weight of 402.93 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 110532290
• Molecular Formula: C19H15ClN2O2S2
• Molecular Weight: 402.93 g/mol
• Exact Mass: 402.03
• IUPAC Name: (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1c(Cl)cc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1OC
• InChI: InChI=1S/C19H15ClN2O2S2/c1-3-24-18-14(20)8-12(9-16(18)23-2)7-13(10-21)19-22-15(11-26-19)17-5-4-6-25-17/h4-9,11H,3H2,1-2H3/b13-7-
• InChIKey: KUPKTSYLHMUQCC-QPEQYQDCSA-N
• XLogP: 6.00
• TPSA: 55.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.93
LogP ≤ 5	6.00
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)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110532290) is (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is CCOc1c(Cl)cc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1OC.

What is the InChIKey of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is KUPKTSYLHMUQCC-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H15ClN2O2S2/c1-3-24-18-14(20)8-12(9-16(18)23-2)7-13(10-21)19-22-15(11-26-19)17-5-4-6-25-17/h4-9,11H,3H2,1-2H3/b13-7-.

What are the key properties of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 402.93 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110532290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).