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

C19H12BrFN2O2S — CID 135922118

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

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 135922118) has the molecular formula C19H12BrFN2O2S and a molecular weight of 431.29 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 135922118
• Molecular Formula: C19H12BrFN2O2S
• Molecular Weight: 431.29 g/mol
• Exact Mass: 429.98
• IUPAC Name: (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)cc(Br)c1O
• InChI: InChI=1S/C19H12BrFN2O2S/c1-25-17-8-11(7-15(20)18(17)24)6-13(9-22)19-23-16(10-26-19)12-2-4-14(21)5-3-12/h2-8,10,24H,1H3/b13-6-
• InChIKey: QAGBYAJKUTUISP-MLPAPPSSSA-N
• XLogP: 5.49
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.29
LogP ≤ 5	5.49
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-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 135922118) is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

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

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

The InChIKey is QAGBYAJKUTUISP-MLPAPPSSSA-N. The full InChI is InChI=1S/C19H12BrFN2O2S/c1-25-17-8-11(7-15(20)18(17)24)6-13(9-22)19-23-16(10-26-19)12-2-4-14(21)5-3-12/h2-8,10,24H,1H3/b13-6-.

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

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 431.29 g/mol, XLogP of 5.49, 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-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135922118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).