(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide

C23H22N4O4S — CID 108752625

About (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide (PubChem CID 108752625) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
• PubChem CID: 108752625
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
• SMILES: CCOc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccccc4OC)n3n2)cc1OC
• InChI: InChI=1S/C23H22N4O4S/c1-4-31-19-11-9-15(13-20(19)30-3)10-12-21(28)24-22-25-23-27(26-22)17(14-32-23)16-7-5-6-8-18(16)29-2/h5-14H,4H2,1-3H3,(H,24,26,28)/b12-10+
• InChIKey: XMETZVIHDHAULO-ZRDIBKRKSA-N
• XLogP: 4.53
• TPSA: 86.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide (CID 108752625) is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccccc4OC)n3n2)cc1OC.

What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?

The InChIKey is XMETZVIHDHAULO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-31-19-11-9-15(13-20(19)30-3)10-12-21(28)24-22-25-23-27(26-22)17(14-32-23)16-7-5-6-8-18(16)29-2/h5-14H,4H2,1-3H3,(H,24,26,28)/b12-10+.

What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide has a molecular weight of 450.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108752625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).