N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide

C21H15Cl2N5O2S — CID 108742421

About N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide

N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide (PubChem CID 108742421) has the molecular formula C21H15Cl2N5O2S and a molecular weight of 472.36 g/mol. Its IUPAC name is N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
• PubChem CID: 108742421
• Molecular Formula: C21H15Cl2N5O2S
• Molecular Weight: 472.36 g/mol
• Exact Mass: 471.03
• IUPAC Name: N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
• SMILES: Cc1cc2onc(CC(=O)Nc3nc4scc(-c5cc(Cl)ccc5Cl)n4n3)c2cc1C
• InChI: InChI=1S/C21H15Cl2N5O2S/c1-10-5-14-16(27-30-18(14)6-11(10)2)8-19(29)24-20-25-21-28(26-20)17(9-31-21)13-7-12(22)3-4-15(13)23/h3-7,9H,8H2,1-2H3,(H,24,26,29)
• InChIKey: HSERRZTUPWMEOD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.36
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide?

The IUPAC name of N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide (CID 108742421) is N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide.

What is the SMILES notation for N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide?

The canonical SMILES for N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide is Cc1cc2onc(CC(=O)Nc3nc4scc(-c5cc(Cl)ccc5Cl)n4n3)c2cc1C.

What is the InChIKey of N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide?

The InChIKey is HSERRZTUPWMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O2S/c1-10-5-14-16(27-30-18(14)6-11(10)2)8-19(29)24-20-25-21-28(26-20)17(9-31-21)13-7-12(22)3-4-15(13)23/h3-7,9H,8H2,1-2H3,(H,24,26,29).

What are the key properties of N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide?

N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide has a molecular weight of 472.36 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 108742421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).