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

C26H23N3O3S — CID 55506981

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

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 55506981) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
• PubChem CID: 55506981
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
• SMILES: Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)/C=C/c3cccc4cccnc34)cs2)c1
• InChI: InChI=1S/C26H23N3O3S/c1-17-8-9-18(2)22(13-17)29-23(30)14-24-28-21(16-33-24)15-32-25(31)11-10-20-6-3-5-19-7-4-12-27-26(19)20/h3-13,16H,14-15H2,1-2H3,(H,29,30)/b11-10+
• InChIKey: WIKMITWWNSIIQH-ZHACJKMWSA-N
• XLogP: 5.25
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?

The IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate (CID 55506981) is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate.

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

The canonical SMILES for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate is Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)/C=C/c3cccc4cccnc34)cs2)c1.

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

The InChIKey is WIKMITWWNSIIQH-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-17-8-9-18(2)22(13-17)29-23(30)14-24-28-21(16-33-24)15-32-25(31)11-10-20-6-3-5-19-7-4-12-27-26(19)20/h3-13,16H,14-15H2,1-2H3,(H,29,30)/b11-10+.

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

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 457.56 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 55506981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).