2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone

C22H22N4OS2 — CID 1294443

About 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone (PubChem CID 1294443) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
• PubChem CID: 1294443
• Molecular Formula: C22H22N4OS2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.12
• IUPAC Name: 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
• SMILES: C[C@H]1CC(C)(C)N(C(=O)CSc2nnc3sc4ccccc4n23)c2ccccc21
• InChI: InChI=1S/C22H22N4OS2/c1-14-12-22(2,3)26(16-9-5-4-8-15(14)16)19(27)13-28-20-23-24-21-25(20)17-10-6-7-11-18(17)29-21/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
• InChIKey: KBJUTEFOYIVORW-AWEZNQCLSA-N
• XLogP: 5.36
• TPSA: 50.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?

The IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone (CID 1294443) is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone.

What is the SMILES notation for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?

The canonical SMILES for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone is C[C@H]1CC(C)(C)N(C(=O)CSc2nnc3sc4ccccc4n23)c2ccccc21.

What is the InChIKey of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?

The InChIKey is KBJUTEFOYIVORW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-14-12-22(2,3)26(16-9-5-4-8-15(14)16)19(27)13-28-20-23-24-21-25(20)17-10-6-7-11-18(17)29-21/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1.

What are the key properties of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone has a molecular weight of 422.58 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone is sourced from PubChem (CID 1294443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).