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

C23H21BrN2O2S — CID 3440628

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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3440628) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3440628
• Molecular Formula: C23H21BrN2O2S
• Molecular Weight: 469.40 g/mol
• Exact Mass: 468.05
• IUPAC Name: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc(Br)c1O
• InChI: InChI=1S/C23H21BrN2O2S/c1-14(2)8-15-4-6-17(7-5-15)20-13-29-23(26-20)18(12-25)9-16-10-19(24)22(27)21(11-16)28-3/h4-7,9-11,13-14,27H,8H2,1-3H3
• InChIKey: JLWRLKFXSSMZJQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.40
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3440628) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc(Br)c1O.

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

The InChIKey is JLWRLKFXSSMZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c1-14(2)8-15-4-6-17(7-5-15)20-13-29-23(26-20)18(12-25)9-16-10-19(24)22(27)21(11-16)28-3/h4-7,9-11,13-14,27H,8H2,1-3H3.

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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 469.40 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3440628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).