(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile

C21H17N3O2S — CID 6242738

About (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile

(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile (PubChem CID 6242738) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
• PubChem CID: 6242738
• Molecular Formula: C21H17N3O2S
• Molecular Weight: 375.45 g/mol
• Exact Mass: 375.10
• IUPAC Name: (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
• SMILES: CCc1ccc(N/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1
• InChI: InChI=1S/C21H17N3O2S/c1-2-14-3-6-17(7-4-14)23-11-16(10-22)21-24-18(12-27-21)15-5-8-19-20(9-15)26-13-25-19/h3-9,11-12,23H,2,13H2,1H3/b16-11+
• InChIKey: SHFPBDLYNMYOQW-LFIBNONCSA-N
• XLogP: 5.08
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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 (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile (CID 6242738) is (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile?

The canonical SMILES for (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile is CCc1ccc(N/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1.

What is the InChIKey of (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile?

The InChIKey is SHFPBDLYNMYOQW-LFIBNONCSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-2-14-3-6-17(7-4-14)23-11-16(10-22)21-24-18(12-27-21)15-5-8-19-20(9-15)26-13-25-19/h3-9,11-12,23H,2,13H2,1H3/b16-11+.

What are the key properties of (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile?

(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile has a molecular weight of 375.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile is sourced from PubChem (CID 6242738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).