2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C23H21N5O2S2 — CID 3189982

About 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3189982) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 3189982
• Molecular Formula: C23H21N5O2S2
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.11
• IUPAC Name: 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)sc2c1
• InChI: InChI=1S/C23H21N5O2S2/c1-4-30-16-6-7-17-19(11-16)32-22(24-17)25-20(29)12-31-23-27-26-21-14(3)10-15-9-13(2)5-8-18(15)28(21)23/h5-11H,4,12H2,1-3H3,(H,24,25,29)
• InChIKey: QDAPFXJAJNDNJR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 3189982) is 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)sc2c1.

What is the InChIKey of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is QDAPFXJAJNDNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-4-30-16-6-7-17-19(11-16)32-22(24-17)25-20(29)12-31-23-27-26-21-14(3)10-15-9-13(2)5-8-18(15)28(21)23/h5-11H,4,12H2,1-3H3,(H,24,25,29).

What are the key properties of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 463.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3189982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).