N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide

C22H20Cl2N4O3S — CID 108728588

About N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide

N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide (PubChem CID 108728588) has the molecular formula C22H20Cl2N4O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
• PubChem CID: 108728588
• Molecular Formula: C22H20Cl2N4O3S
• Molecular Weight: 491.40 g/mol
• Exact Mass: 490.06
• IUPAC Name: N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
• SMILES: CCOc1ccc(CCC(=O)Nc2nc3scc(-c4ccc(Cl)cc4Cl)n3n2)cc1OC
• InChI: InChI=1S/C22H20Cl2N4O3S/c1-3-31-18-8-4-13(10-19(18)30-2)5-9-20(29)25-21-26-22-28(27-21)17(12-32-22)15-7-6-14(23)11-16(15)24/h4,6-8,10-12H,3,5,9H2,1-2H3,(H,25,27,29)
• InChIKey: NMUYDAYQRALPMP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.40
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide (CID 108728588) is N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide.

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

The canonical SMILES for N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide is CCOc1ccc(CCC(=O)Nc2nc3scc(-c4ccc(Cl)cc4Cl)n3n2)cc1OC.

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

The InChIKey is NMUYDAYQRALPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3S/c1-3-31-18-8-4-13(10-19(18)30-2)5-9-20(29)25-21-26-22-28(27-21)17(12-32-22)15-7-6-14(23)11-16(15)24/h4,6-8,10-12H,3,5,9H2,1-2H3,(H,25,27,29).

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

N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide has a molecular weight of 491.40 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide is sourced from PubChem (CID 108728588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).