5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole

C15H20F3N3O2S2 — CID 126803290

IUPAC5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole
SMILESCCCCn1c(S(=O)(=O)Cc2sc(C)nc2C(F)(F)F)nc(C)c1C
InChIInChI=1S/C15H20F3N3O2S2/c1-5-6-7-21-10(3)9(2)19-14(21)25(22,23)8-12-13(15(16,17)18)20-11(4)24-12/h5-8H2,1-4H3
InChIKeyBJJOWUKDMSLXIX-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.06
Rot. Bonds6

About 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole

5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 126803290) has the molecular formula C15H20F3N3O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole
PubChem CID126803290
Molecular FormulaC15H20F3N3O2S2
Molecular Weight395.47 g/mol
Exact Mass395.09
IUPAC Name5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole
SMILESCCCCn1c(S(=O)(=O)Cc2sc(C)nc2C(F)(F)F)nc(C)c1C
InChIInChI=1S/C15H20F3N3O2S2/c1-5-6-7-21-10(3)9(2)19-14(21)25(22,23)8-12-13(15(16,17)18)20-11(4)24-12/h5-8H2,1-4H3
InChIKeyBJJOWUKDMSLXIX-UHFFFAOYSA-N
XLogP4.06
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole (CID 126803290) is 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole is CCCCn1c(S(=O)(=O)Cc2sc(C)nc2C(F)(F)F)nc(C)c1C.
What is the InChIKey of 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is BJJOWUKDMSLXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S2/c1-5-6-7-21-10(3)9(2)19-14(21)25(22,23)8-12-13(15(16,17)18)20-11(4)24-12/h5-8H2,1-4H3.
What are the key properties of 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 395.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyl-4,5-dimethylimidazol-2-yl)sulfonylmethyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 126803290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).