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

C21H17BrN2O2S — CID 135657870

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

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 135657870) has the molecular formula C21H17BrN2O2S and a molecular weight of 441.35 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 135657870
• Molecular Formula: C21H17BrN2O2S
• Molecular Weight: 441.35 g/mol
• Exact Mass: 440.02
• IUPAC Name: (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc(Br)c1O
• InChI: InChI=1S/C21H17BrN2O2S/c1-12-4-5-15(6-13(12)2)18-11-27-21(24-18)16(10-23)7-14-8-17(22)20(25)19(9-14)26-3/h4-9,11,25H,1-3H3/b16-7-
• InChIKey: QPYLEHNONMRFCH-APSNUPSMSA-N
• XLogP: 5.97
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.35
LogP ≤ 5	5.97
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 (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 135657870) is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc(Br)c1O.

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

The InChIKey is QPYLEHNONMRFCH-APSNUPSMSA-N. The full InChI is InChI=1S/C21H17BrN2O2S/c1-12-4-5-15(6-13(12)2)18-11-27-21(24-18)16(10-23)7-14-8-17(22)20(25)19(9-14)26-3/h4-9,11,25H,1-3H3/b16-7-.

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

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 441.35 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135657870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).