4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole

C21H21F3N2O3S2 — CID 162228432

IUPAC4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole
SMILESCOc1cc(CS(=O)(=O)C(F)(F)F)ccc1-c1csc(-c2ccnc(CC(C)C)c2)n1
InChIInChI=1S/C21H21F3N2O3S2/c1-13(2)8-16-10-15(6-7-25-16)20-26-18(11-30-20)17-5-4-14(9-19(17)29-3)12-31(27,28)21(22,23)24/h4-7,9-11,13H,8,12H2,1-3H3
InChIKeyZVBSVWJZFBORPH-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.51
Rot. Bonds7

About 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole

4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole (PubChem CID 162228432) has the molecular formula C21H21F3N2O3S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole
PubChem CID162228432
Molecular FormulaC21H21F3N2O3S2
Molecular Weight470.54 g/mol
Exact Mass470.09
IUPAC Name4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole
SMILESCOc1cc(CS(=O)(=O)C(F)(F)F)ccc1-c1csc(-c2ccnc(CC(C)C)c2)n1
InChIInChI=1S/C21H21F3N2O3S2/c1-13(2)8-16-10-15(6-7-25-16)20-26-18(11-30-20)17-5-4-14(9-19(17)29-3)12-31(27,28)21(22,23)24/h4-7,9-11,13H,8,12H2,1-3H3
InChIKeyZVBSVWJZFBORPH-UHFFFAOYSA-N
XLogP5.51
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 157469241
4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole
CID 147280373
6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one
CID 141458017
4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine
CID 159150920
N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide
CID 141458014
N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 134549644
4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole
CID 147827394
N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine
CID 145149587
5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile
CID 134549745
4-(2,4-dimethoxyphenyl)-2-pyridin-4-yl-1,3-thiazole
CID 23408094
5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol
CID 153092198
1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one
CID 134549658

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole?
The IUPAC name of 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole (CID 162228432) is 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole?
The canonical SMILES for 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole is COc1cc(CS(=O)(=O)C(F)(F)F)ccc1-c1csc(-c2ccnc(CC(C)C)c2)n1.
What is the InChIKey of 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole?
The InChIKey is ZVBSVWJZFBORPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S2/c1-13(2)8-16-10-15(6-7-25-16)20-26-18(11-30-20)17-5-4-14(9-19(17)29-3)12-31(27,28)21(22,23)24/h4-7,9-11,13H,8,12H2,1-3H3.
What are the key properties of 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole?
4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole has a molecular weight of 470.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 162228432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).