1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one

C21H26F3NO3S2 — CID 58198469

IUPAC1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one
SMILESCc1nc(CC(=O)C(C(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)sc1C(C)(C)C
InChIInChI=1S/C21H26F3NO3S2/c1-12(2)18(16(26)11-17-25-13(3)19(29-17)20(4,5)6)30(27,28)15-9-7-14(8-10-15)21(22,23)24/h7-10,12,18H,11H2,1-6H3
InChIKeyLFXGWVMLBYHKBW-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.38
Rot. Bonds6

About 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one

1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one (PubChem CID 58198469) has the molecular formula C21H26F3NO3S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one
PubChem CID58198469
Molecular FormulaC21H26F3NO3S2
Molecular Weight461.57 g/mol
Exact Mass461.13
IUPAC Name1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one
SMILESCc1nc(CC(=O)C(C(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)sc1C(C)(C)C
InChIInChI=1S/C21H26F3NO3S2/c1-12(2)18(16(26)11-17-25-13(3)19(29-17)20(4,5)6)30(27,28)15-9-7-14(8-10-15)21(22,23)24/h7-10,12,18H,11H2,1-6H3
InChIKeyLFXGWVMLBYHKBW-UHFFFAOYSA-N
XLogP5.38
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The IUPAC name of 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one (CID 58198469) is 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The canonical SMILES for 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one is Cc1nc(CC(=O)C(C(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)sc1C(C)(C)C.
What is the InChIKey of 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The InChIKey is LFXGWVMLBYHKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3S2/c1-12(2)18(16(26)11-17-25-13(3)19(29-17)20(4,5)6)30(27,28)15-9-7-14(8-10-15)21(22,23)24/h7-10,12,18H,11H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one has a molecular weight of 461.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one is sourced from PubChem (CID 58198469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).