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

C23H19N3O3S — CID 16617840

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

[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617840) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
• PubChem CID: 16617840
• Molecular Formula: C23H19N3O3S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.11
• IUPAC Name: [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
• SMILES: COc1ccc(Nc2nc(COC(=O)/C=C/c3cccc4cccnc34)cs2)cc1
• InChI: InChI=1S/C23H19N3O3S/c1-28-20-10-8-18(9-11-20)25-23-26-19(15-30-23)14-29-21(27)12-7-17-5-2-4-16-6-3-13-24-22(16)17/h2-13,15H,14H2,1H3,(H,25,26)/b12-7+
• InChIKey: UEGMDYHORLSNAC-KPKJPENVSA-N
• XLogP: 5.20
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate (CID 16617840) is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate.

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

The canonical SMILES for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate is COc1ccc(Nc2nc(COC(=O)/C=C/c3cccc4cccnc34)cs2)cc1.

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

The InChIKey is UEGMDYHORLSNAC-KPKJPENVSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-28-20-10-8-18(9-11-20)25-23-26-19(15-30-23)14-29-21(27)12-7-17-5-2-4-16-6-3-13-24-22(16)17/h2-13,15H,14H2,1H3,(H,25,26)/b12-7+.

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

[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 417.49 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).