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

C18H22FNO3S2 — CID 58198510

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FNO3S2/c1-17(2,3)14-11-24-16(20-14)10-15(21)18(4,5)25(22,23)13-8-6-12(19)7-9-13/h6-9,11H,10H2,1-5H3
InChIKeySZXSORJCWSOWSZ-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.94
Rot. Bonds5

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one (PubChem CID 58198510) has the molecular formula C18H22FNO3S2 and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
PubChem CID58198510
Molecular FormulaC18H22FNO3S2
Molecular Weight383.51 g/mol
Exact Mass383.10
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FNO3S2/c1-17(2,3)14-11-24-16(20-14)10-15(21)18(4,5)25(22,23)13-8-6-12(19)7-9-13/h6-9,11H,10H2,1-5H3
InChIKeySZXSORJCWSOWSZ-UHFFFAOYSA-N
XLogP3.94
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.94
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)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one (CID 58198510) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one is CC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one?
The InChIKey is SZXSORJCWSOWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3S2/c1-17(2,3)14-11-24-16(20-14)10-15(21)18(4,5)25(22,23)13-8-6-12(19)7-9-13/h6-9,11H,10H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one has a molecular weight of 383.51 g/mol, XLogP of 3.94, 5 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)-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 58198510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).