2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate

C13H12BrF3N4O2S2 — CID 162323588

IUPAC2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate
SMILESCCS(=O)c1nc(Br)sc1-c1nc2cc(C(F)(F)F)ncc2n1C.O
InChIInChI=1S/C13H10BrF3N4OS2.H2O/c1-3-24(22)11-9(23-12(14)20-11)10-19-6-4-8(13(15,16)17)18-5-7(6)21(10)2;/h4-5H,3H2,1-2H3;1H2
InChIKeyLMEWZCKFBJCCPT-UHFFFAOYSA-N
MW457.30 g/mol
LogP3.18
Rot. Bonds3

About 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate

2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate (PubChem CID 162323588) has the molecular formula C13H12BrF3N4O2S2 and a molecular weight of 457.30 g/mol. Its IUPAC name is 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate.

Molecular Properties

Compound Name2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate
PubChem CID162323588
Molecular FormulaC13H12BrF3N4O2S2
Molecular Weight457.30 g/mol
Exact Mass455.95
IUPAC Name2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate
SMILESCCS(=O)c1nc(Br)sc1-c1nc2cc(C(F)(F)F)ncc2n1C.O
InChIInChI=1S/C13H10BrF3N4OS2.H2O/c1-3-24(22)11-9(23-12(14)20-11)10-19-6-4-8(13(15,16)17)18-5-7(6)21(10)2;/h4-5H,3H2,1-2H3;1H2
InChIKeyLMEWZCKFBJCCPT-UHFFFAOYSA-N
XLogP3.18
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate
CID 145172809
N-[6-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]thieno[3,2-b]thiophen-3-yl]acetamide
CID 142460875
5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazole-2-carboxamide
CID 142401163
2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 142414421
3-ethylsulfinyl-5,7-dimethyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 166806472
2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
CID 162326333
4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 122646789
2-[3-ethylsulfinyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430784
2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 166991071
2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
CID 162320172
2-(3-ethylsulfinyl-6-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 167209269
2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135222430

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate?
The IUPAC name of 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate (CID 162323588) is 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate.
What is the SMILES notation for 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate?
The canonical SMILES for 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate is CCS(=O)c1nc(Br)sc1-c1nc2cc(C(F)(F)F)ncc2n1C.O.
What is the InChIKey of 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate?
The InChIKey is LMEWZCKFBJCCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N4OS2.H2O/c1-3-24(22)11-9(23-12(14)20-11)10-19-6-4-8(13(15,16)17)18-5-7(6)21(10)2;/h4-5H,3H2,1-2H3;1H2.
What are the key properties of 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate?
2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate has a molecular weight of 457.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate is sourced from PubChem (CID 162323588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).