2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol

C13H18FNO3S — CID 16655969

IUPAC2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol
SMILESCCC1(O)c2cc(F)ccc2S(=O)(=O)N1C(C)(C)C
InChIInChI=1S/C13H18FNO3S/c1-5-13(16)10-8-9(14)6-7-11(10)19(17,18)15(13)12(2,3)4/h6-8,16H,5H2,1-4H3
InChIKeySBILGCKFQFZLDC-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.18
Rot. Bonds1

About 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol

2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol (PubChem CID 16655969) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol
PubChem CID16655969
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol
SMILESCCC1(O)c2cc(F)ccc2S(=O)(=O)N1C(C)(C)C
InChIInChI=1S/C13H18FNO3S/c1-5-13(16)10-8-9(14)6-7-11(10)19(17,18)15(13)12(2,3)4/h6-8,16H,5H2,1-4H3
InChIKeySBILGCKFQFZLDC-UHFFFAOYSA-N
XLogP2.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438176
2-Benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438286
[2-[2-(4-Fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 141027162
6-Fluoro-2,7-dimethyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 164524316
2-Tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol
CID 170750727
3-(Difluoromethyl)-6-fluoro-2,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-ol
CID 175746208
6-Fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol
CID 175746214
2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 13938138
1,1-Dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 10882832
2-Tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol
CID 16655970
2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 16656137
2-Tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol
CID 16656138

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol?
The IUPAC name of 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol (CID 16655969) is 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol is CCC1(O)c2cc(F)ccc2S(=O)(=O)N1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol?
The InChIKey is SBILGCKFQFZLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-5-13(16)10-8-9(14)6-7-11(10)19(17,18)15(13)12(2,3)4/h6-8,16H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol?
2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol has a molecular weight of 287.36 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol is sourced from PubChem (CID 16655969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).