(E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C21H20N2O2S2 — CID 18864240

About (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 18864240) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 18864240
• Molecular Formula: C21H20N2O2S2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.10
• IUPAC Name: (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CCCCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)cs2)ccc1OC
• InChI: InChI=1S/C21H20N2O2S2/c1-3-4-9-25-19-12-15(7-8-18(19)24-2)11-16(13-22)21-23-17(14-27-21)20-6-5-10-26-20/h5-8,10-12,14H,3-4,9H2,1-2H3/b16-11+
• InChIKey: NEFDWNQRCBSDGM-LFIBNONCSA-N
• XLogP: 6.12
• TPSA: 55.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 18864240) is (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is CCCCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)cs2)ccc1OC.

What is the InChIKey of (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is NEFDWNQRCBSDGM-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-3-4-9-25-19-12-15(7-8-18(19)24-2)11-16(13-22)21-23-17(14-27-21)20-6-5-10-26-20/h5-8,10-12,14H,3-4,9H2,1-2H3/b16-11+.

What are the key properties of (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 396.54 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18864240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).