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

C17H15F3N6O2S2 — CID 145172809

IUPAC5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate
SMILESCCS(=O)c1sc(-c2ncccn2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.O
InChIInChI=1S/C17H13F3N6OS2.H2O/c1-3-29(27)16-12(25-15(28-16)13-21-5-4-6-22-13)14-24-9-7-11(17(18,19)20)23-8-10(9)26(14)2;/h4-8H,3H2,1-2H3;1H2
InChIKeyBKMRYFRUDJDMHY-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.87
Rot. Bonds4

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

5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate (PubChem CID 145172809) has the molecular formula C17H15F3N6O2S2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate.

Molecular Properties

Compound Name5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate
PubChem CID145172809
Molecular FormulaC17H15F3N6O2S2
Molecular Weight456.48 g/mol
Exact Mass456.07
IUPAC Name5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate
SMILESCCS(=O)c1sc(-c2ncccn2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.O
InChIInChI=1S/C17H13F3N6OS2.H2O/c1-3-29(27)16-12(25-15(28-16)13-21-5-4-6-22-13)14-24-9-7-11(17(18,19)20)23-8-10(9)26(14)2;/h4-8H,3H2,1-2H3;1H2
InChIKeyBKMRYFRUDJDMHY-UHFFFAOYSA-N
XLogP2.87
TPSA117.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate?
The IUPAC name of 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate (CID 145172809) is 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate.
What is the SMILES notation for 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate?
The canonical SMILES for 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate is CCS(=O)c1sc(-c2ncccn2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.O.
What is the InChIKey of 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate?
The InChIKey is BKMRYFRUDJDMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6OS2.H2O/c1-3-29(27)16-12(25-15(28-16)13-21-5-4-6-22-13)14-24-9-7-11(17(18,19)20)23-8-10(9)26(14)2;/h4-8H,3H2,1-2H3;1H2.
What are the key properties of 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate?
5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate has a molecular weight of 456.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate is sourced from PubChem (CID 145172809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).