[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C21H17F3N2O3S2 — CID 58182297

IUPAC[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C21H17F3N2O3S2/c22-21(23,24)16-5-3-14(4-6-16)20(27)26-10-1-2-15-12-17(7-8-18(15)26)31(28,29)13-19-25-9-11-30-19/h3-9,11-12H,1-2,10,13H2
InChIKeyMIHFKZBSHIIEDR-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.73
Rot. Bonds4

About [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58182297) has the molecular formula C21H17F3N2O3S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58182297
Molecular FormulaC21H17F3N2O3S2
Molecular Weight466.51 g/mol
Exact Mass466.06
IUPAC Name[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C21H17F3N2O3S2/c22-21(23,24)16-5-3-14(4-6-16)20(27)26-10-1-2-15-12-17(7-8-18(15)26)31(28,29)13-19-25-9-11-30-19/h3-9,11-12H,1-2,10,13H2
InChIKeyMIHFKZBSHIIEDR-UHFFFAOYSA-N
XLogP4.73
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 58182325
6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 58182290
2-phenoxy-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 58182309
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
N-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethyl)anilino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 15950984
thiophen-3-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31843246
[4-(benzenesulfonylmethyl)phenyl]-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873828
1-benzoyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247827
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55661642
1-[[4-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 31843433
(5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 47047046
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58182297) is [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21.
What is the InChIKey of [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MIHFKZBSHIIEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S2/c22-21(23,24)16-5-3-14(4-6-16)20(27)26-10-1-2-15-12-17(7-8-18(15)26)31(28,29)13-19-25-9-11-30-19/h3-9,11-12H,1-2,10,13H2.
What are the key properties of [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 466.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58182297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).