6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine

C20H17N5OS2 — CID 108772566

About 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine

6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 108772566) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 108772566
• Molecular Formula: C20H17N5OS2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.09
• IUPAC Name: 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine
• SMILES: CCc1ccc2nc(Nc3nc4scc(-c5cccc(OC)c5)n4n3)sc2c1
• InChI: InChI=1S/C20H17N5OS2/c1-3-12-7-8-15-17(9-12)28-19(21-15)22-18-23-20-25(24-18)16(11-27-20)13-5-4-6-14(10-13)26-2/h4-11H,3H2,1-2H3,(H,21,22,24)
• InChIKey: LLOJVSARIKSREK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 64.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine (CID 108772566) is 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine is CCc1ccc2nc(Nc3nc4scc(-c5cccc(OC)c5)n4n3)sc2c1.

What is the InChIKey of 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine?

The InChIKey is LLOJVSARIKSREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c1-3-12-7-8-15-17(9-12)28-19(21-15)22-18-23-20-25(24-18)16(11-27-20)13-5-4-6-14(10-13)26-2/h4-11H,3H2,1-2H3,(H,21,22,24).

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

6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 407.52 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108772566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).