1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

C21H18N4OS2 — CID 651249

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCCc2ccccc21
InChIInChI=1S/C21H18N4OS2/c26-19(24-12-6-10-15-9-4-5-11-17(15)24)14-28-21-23-22-20-25(21)18(13-27-20)16-7-2-1-3-8-16/h1-5,7-9,11,13H,6,10,12,14H2
InChIKeyDCGLDORHLUWOES-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.53
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (PubChem CID 651249) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
PubChem CID651249
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCCc2ccccc21
InChIInChI=1S/C21H18N4OS2/c26-19(24-12-6-10-15-9-4-5-11-17(15)24)14-28-21-23-22-20-25(21)18(13-27-20)16-7-2-1-3-8-16/h1-5,7-9,11,13H,6,10,12,14H2
InChIKeyDCGLDORHLUWOES-UHFFFAOYSA-N
XLogP4.53
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (CID 651249) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DCGLDORHLUWOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c26-19(24-12-6-10-15-9-4-5-11-17(15)24)14-28-21-23-22-20-25(21)18(13-27-20)16-7-2-1-3-8-16/h1-5,7-9,11,13H,6,10,12,14H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone has a molecular weight of 406.54 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 651249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).