[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate

C23H17BrN2O3S — CID 16608100

About [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608100) has the molecular formula C23H17BrN2O3S and a molecular weight of 481.37 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

• Compound Name: [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
• PubChem CID: 16608100
• Molecular Formula: C23H17BrN2O3S
• Molecular Weight: 481.37 g/mol
• Exact Mass: 480.01
• IUPAC Name: [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
• SMILES: COc1ccc(Br)cc1-c1nc(COC(=O)/C=C/c2cccc3cccnc23)cs1
• InChI: InChI=1S/C23H17BrN2O3S/c1-28-20-9-8-17(24)12-19(20)23-26-18(14-30-23)13-29-21(27)10-7-16-5-2-4-15-6-3-11-25-22(15)16/h2-12,14H,13H2,1H3/b10-7+
• InChIKey: BCVZNYQTVCUORB-JXMROGBWSA-N
• XLogP: 5.89
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.37
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?

The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate (CID 16608100) is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate.

What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?

The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate is COc1ccc(Br)cc1-c1nc(COC(=O)/C=C/c2cccc3cccnc23)cs1.

What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?

The InChIKey is BCVZNYQTVCUORB-JXMROGBWSA-N. The full InChI is InChI=1S/C23H17BrN2O3S/c1-28-20-9-8-17(24)12-19(20)23-26-18(14-30-23)13-29-21(27)10-7-16-5-2-4-15-6-3-11-25-22(15)16/h2-12,14H,13H2,1H3/b10-7+.

What are the key properties of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 481.37 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).