(Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C18H18N2O2S — CID 75412987

About (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 75412987) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 75412987
• Molecular Formula: C18H18N2O2S
• Molecular Weight: 326.42 g/mol
• Exact Mass: 326.11
• IUPAC Name: (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1cc2c(cc1/C=C(/C#N)c1nc(C)cs1)OC(C)C2
• InChI: InChI=1S/C18H18N2O2S/c1-4-21-16-7-13-5-12(3)22-17(13)8-14(16)6-15(9-19)18-20-11(2)10-23-18/h6-8,10,12H,4-5H2,1-3H3/b15-6-
• InChIKey: JVWASCOHMOYSKC-UUASQNMZSA-N
• XLogP: 4.24
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.42
LogP ≤ 5	4.24
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)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 75412987) is (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCOc1cc2c(cc1/C=C(/C#N)c1nc(C)cs1)OC(C)C2.

What is the InChIKey of (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is JVWASCOHMOYSKC-UUASQNMZSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-4-21-16-7-13-5-12(3)22-17(13)8-14(16)6-15(9-19)18-20-11(2)10-23-18/h6-8,10,12H,4-5H2,1-3H3/b15-6-.

What are the key properties of (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 326.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 75412987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).