2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol

C17H17F2NO3S — CID 16655970

IUPAC2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol
SMILESCC(C)(C)N1C(O)(c2ccc(F)cc2)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C17H17F2NO3S/c1-16(2,3)20-17(21,11-4-6-12(18)7-5-11)14-10-13(19)8-9-15(14)24(20,22)23/h4-10,21H,1-3H3
InChIKeyQWJOZVRYXXPVQQ-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.96
Rot. Bonds1

About 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol

2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol (PubChem CID 16655970) has the molecular formula C17H17F2NO3S and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol
PubChem CID16655970
Molecular FormulaC17H17F2NO3S
Molecular Weight353.39 g/mol
Exact Mass353.09
IUPAC Name2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol
SMILESCC(C)(C)N1C(O)(c2ccc(F)cc2)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C17H17F2NO3S/c1-16(2,3)20-17(21,11-4-6-12(18)7-5-11)14-10-13(19)8-9-15(14)24(20,22)23/h4-10,21H,1-3H3
InChIKeyQWJOZVRYXXPVQQ-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 166437612
CID 166437612
CID 166437961
CID 166437961
CID 166438174
CID 166438174
CID 166438175
CID 166438175
CID 166438176
CID 166438176
CID 166438285
CID 166438285
CID 166438286
CID 166438286
CID 11142063
CID 11142063
CID 21706778
CID 21706778
CID 69694004
CID 69694004
CID 141027162
CID 141027162
CID 164524316
CID 164524316

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol?
The IUPAC name of 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol (CID 16655970) is 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol is CC(C)(C)N1C(O)(c2ccc(F)cc2)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol?
The InChIKey is QWJOZVRYXXPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3S/c1-16(2,3)20-17(21,11-4-6-12(18)7-5-11)14-10-13(19)8-9-15(14)24(20,22)23/h4-10,21H,1-3H3.
What are the key properties of 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol?
2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol has a molecular weight of 353.39 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-3-(4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-ol is sourced from PubChem (CID 16655970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).