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

C20H24F3NO3S2 — CID 58198487

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one
SMILESCC(C)C(C(=O)Cc1nc(C(C)(C)C)cs1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO3S2/c1-12(2)18(15(25)10-17-24-16(11-28-17)19(3,4)5)29(26,27)14-8-6-13(7-9-14)20(21,22)23/h6-9,11-12,18H,10H2,1-5H3
InChIKeyYDVRZRWAZNXPQT-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.07
Rot. Bonds6

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one (PubChem CID 58198487) has the molecular formula C20H24F3NO3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one
PubChem CID58198487
Molecular FormulaC20H24F3NO3S2
Molecular Weight447.54 g/mol
Exact Mass447.11
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one
SMILESCC(C)C(C(=O)Cc1nc(C(C)(C)C)cs1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO3S2/c1-12(2)18(15(25)10-17-24-16(11-28-17)19(3,4)5)29(26,27)14-8-6-13(7-9-14)20(21,22)23/h6-9,11-12,18H,10H2,1-5H3
InChIKeyYDVRZRWAZNXPQT-UHFFFAOYSA-N
XLogP5.07
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one (CID 58198487) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one is CC(C)C(C(=O)Cc1nc(C(C)(C)C)cs1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The InChIKey is YDVRZRWAZNXPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3S2/c1-12(2)18(15(25)10-17-24-16(11-28-17)19(3,4)5)29(26,27)14-8-6-13(7-9-14)20(21,22)23/h6-9,11-12,18H,10H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one has a molecular weight of 447.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one is sourced from PubChem (CID 58198487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).