3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one

C18H23NO3S2 — CID 58198639

IUPAC3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C18H23NO3S2/c1-17(2,3)14-12-23-16(19-14)11-15(20)18(4,5)24(21,22)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
InChIKeyTWSVQHWJNFZQRF-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.80
Rot. Bonds5

About 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one

3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one (PubChem CID 58198639) has the molecular formula C18H23NO3S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one
PubChem CID58198639
Molecular FormulaC18H23NO3S2
Molecular Weight365.52 g/mol
Exact Mass365.11
IUPAC Name3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C18H23NO3S2/c1-17(2,3)14-12-23-16(19-14)11-15(20)18(4,5)24(21,22)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
InChIKeyTWSVQHWJNFZQRF-UHFFFAOYSA-N
XLogP3.80
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzyl-2-(methylsulfonylmethyl)-1,3-thiazole
CID 75520277
4-[4-(4-Tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile
CID 58198414
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 58198427
1-(5-Tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 58198469
1-(4-Tert-butyl-1,3-thiazol-2-yl)-4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 58198487
1-(5-Tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 58198497
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
CID 58198510
1-(5-Tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 58198532
2-(4-Tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone
CID 58198546
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 58198566
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one
CID 58198601
1-(5-Tert-butyl-4-methyl-1,3-thiazol-2-yl)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 147034803

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one (CID 58198639) is 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one is CC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one?
The InChIKey is TWSVQHWJNFZQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S2/c1-17(2,3)14-12-23-16(19-14)11-15(20)18(4,5)24(21,22)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3.
What are the key properties of 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one?
3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one has a molecular weight of 365.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one is sourced from PubChem (CID 58198639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).