(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H11BrN2O2S — CID 46807531

About (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 46807531) has the molecular formula C19H11BrN2O2S and a molecular weight of 411.28 g/mol. Its IUPAC name is (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 46807531
• Molecular Formula: C19H11BrN2O2S
• Molecular Weight: 411.28 g/mol
• Exact Mass: 409.97
• IUPAC Name: (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Br)c2c(c1)OCO2)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C19H11BrN2O2S/c20-15-7-12(8-17-18(15)24-11-23-17)6-14(9-21)19-22-16(10-25-19)13-4-2-1-3-5-13/h1-8,10H,11H2/b14-6+
• InChIKey: JZCXZRJNHCJGHF-MKMNVTDBSA-N
• XLogP: 5.37
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.28
LogP ≤ 5	5.37
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 (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 46807531) is (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)c2c(c1)OCO2)c1nc(-c2ccccc2)cs1.

What is the InChIKey of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is JZCXZRJNHCJGHF-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H11BrN2O2S/c20-15-7-12(8-17-18(15)24-11-23-17)6-14(9-21)19-22-16(10-25-19)13-4-2-1-3-5-13/h1-8,10H,11H2/b14-6+.

What are the key properties of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 411.28 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 46807531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).