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

C22H22N4OS2 — CID 2978297

IUPAC2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
SMILESCC1CC(C)(C)N(C(=O)Cn2nc3sc4ccccc4n3c2=S)c2ccccc21
InChIInChI=1S/C22H22N4OS2/c1-14-12-22(2,3)26(16-9-5-4-8-15(14)16)19(27)13-24-21(28)25-17-10-6-7-11-18(17)29-20(25)23-24/h4-11,14H,12-13H2,1-3H3
InChIKeyIHVKZBIGDBHPJA-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.40
Rot. Bonds2

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

2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone (PubChem CID 2978297) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
PubChem CID2978297
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
SMILESCC1CC(C)(C)N(C(=O)Cn2nc3sc4ccccc4n3c2=S)c2ccccc21
InChIInChI=1S/C22H22N4OS2/c1-14-12-22(2,3)26(16-9-5-4-8-15(14)16)19(27)13-24-21(28)25-17-10-6-7-11-18(17)29-20(25)23-24/h4-11,14H,12-13H2,1-3H3
InChIKeyIHVKZBIGDBHPJA-UHFFFAOYSA-N
XLogP5.40
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The IUPAC name of 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone (CID 2978297) is 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone.
What is the SMILES notation for 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The canonical SMILES for 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone is CC1CC(C)(C)N(C(=O)Cn2nc3sc4ccccc4n3c2=S)c2ccccc21.
What is the InChIKey of 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The InChIKey is IHVKZBIGDBHPJA-UHFFFAOYSA-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)13-24-21(28)25-17-10-6-7-11-18(17)29-20(25)23-24/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone has a molecular weight of 422.58 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone is sourced from PubChem (CID 2978297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).