2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole

C12H14F3N3O2S2 — CID 167791502

IUPAC2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESCCc1ncc(CS(=O)(=O)Cc2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C12H14F3N3O2S2/c1-3-11-16-5-9(21-11)7-22(19,20)6-8-4-10(12(13,14)15)17-18(8)2/h4-5H,3,6-7H2,1-2H3
InChIKeyNGGXSCRGQJWSTL-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.57
Rot. Bonds5

About 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole

2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 167791502) has the molecular formula C12H14F3N3O2S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID167791502
Molecular FormulaC12H14F3N3O2S2
Molecular Weight353.39 g/mol
Exact Mass353.05
IUPAC Name2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESCCc1ncc(CS(=O)(=O)Cc2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C12H14F3N3O2S2/c1-3-11-16-5-9(21-11)7-22(19,20)6-8-4-10(12(13,14)15)17-18(8)2/h4-5H,3,6-7H2,1-2H3
InChIKeyNGGXSCRGQJWSTL-UHFFFAOYSA-N
XLogP2.57
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole (CID 167791502) is 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole is CCc1ncc(CS(=O)(=O)Cc2cc(C(F)(F)F)nn2C)s1.
What is the InChIKey of 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is NGGXSCRGQJWSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S2/c1-3-11-16-5-9(21-11)7-22(19,20)6-8-4-10(12(13,14)15)17-18(8)2/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole?
2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 353.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 167791502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).