2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile

C20H13BrN2O4S — CID 3789379

About 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile (PubChem CID 3789379) has the molecular formula C20H13BrN2O4S and a molecular weight of 457.31 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
• PubChem CID: 3789379
• Molecular Formula: C20H13BrN2O4S
• Molecular Weight: 457.31 g/mol
• Exact Mass: 455.98
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc(Br)c1O
• InChI: InChI=1S/C20H13BrN2O4S/c1-25-18-6-11(5-14(21)19(18)24)4-13(8-22)20-23-15(9-28-20)12-2-3-16-17(7-12)27-10-26-16/h2-7,9,24H,10H2,1H3
• InChIKey: NIZZDFRABDZMOQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.31
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile (CID 3789379) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc(Br)c1O.

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

The InChIKey is NIZZDFRABDZMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O4S/c1-25-18-6-11(5-14(21)19(18)24)4-13(8-22)20-23-15(9-28-20)12-2-3-16-17(7-12)27-10-26-16/h2-7,9,24H,10H2,1H3.

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

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile has a molecular weight of 457.31 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3789379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).