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

C20H24F3NO3S2 — CID 58198532

IUPAC1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCc1nc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)sc1C(C)(C)C
InChIInChI=1S/C20H24F3NO3S2/c1-12-17(18(2,3)4)28-16(24-12)11-15(25)19(5,6)29(26,27)14-9-7-13(8-10-14)20(21,22)23/h7-10H,11H2,1-6H3
InChIKeyWHPPNEBNLHMLDR-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.13
Rot. Bonds5

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

1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one (PubChem CID 58198532) has the molecular formula C20H24F3NO3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
PubChem CID58198532
Molecular FormulaC20H24F3NO3S2
Molecular Weight447.54 g/mol
Exact Mass447.11
IUPAC Name1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCc1nc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)sc1C(C)(C)C
InChIInChI=1S/C20H24F3NO3S2/c1-12-17(18(2,3)4)28-16(24-12)11-15(25)19(5,6)29(26,27)14-9-7-13(8-10-14)20(21,22)23/h7-10H,11H2,1-6H3
InChIKeyWHPPNEBNLHMLDR-UHFFFAOYSA-N
XLogP5.13
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.13
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)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The IUPAC name of 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one (CID 58198532) is 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The canonical SMILES for 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one is Cc1nc(CC(=O)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)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The InChIKey is WHPPNEBNLHMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3S2/c1-12-17(18(2,3)4)28-16(24-12)11-15(25)19(5,6)29(26,27)14-9-7-13(8-10-14)20(21,22)23/h7-10H,11H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
1-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one has a molecular weight of 447.54 g/mol, XLogP of 5.13, 5 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)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 58198532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).