5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

C20H22F3NO3S — CID 166437961

IUPAC5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCc1cccc(CN2C(O)(C(F)(F)F)c3cc(C(C)(C)C)ccc3S2(=O)=O)c1
InChIInChI=1S/C20H22F3NO3S/c1-13-6-5-7-14(10-13)12-24-19(25,20(21,22)23)16-11-15(18(2,3)4)8-9-17(16)28(24,26)27/h5-11,25H,12H2,1-4H3
InChIKeyFNYCQPFSRQYONX-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.20
Rot. Bonds2

About 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (PubChem CID 166437961) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
PubChem CID166437961
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCc1cccc(CN2C(O)(C(F)(F)F)c3cc(C(C)(C)C)ccc3S2(=O)=O)c1
InChIInChI=1S/C20H22F3NO3S/c1-13-6-5-7-14(10-13)12-24-19(25,20(21,22)23)16-11-15(18(2,3)4)8-9-17(16)28(24,26)27/h5-11,25H,12H2,1-4H3
InChIKeyFNYCQPFSRQYONX-UHFFFAOYSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166437612
5-Tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438174
5-Tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438175
2-Butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438176
2-Benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438285
2-Benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438286
2-[4-[8-[2-(Trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol
CID 123328529
6-Fluoro-2,7-dimethyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 164524316
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
[15-(4-Methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol
CID 102494393
(1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol
CID 102494394

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (CID 166437961) is 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is Cc1cccc(CN2C(O)(C(F)(F)F)c3cc(C(C)(C)C)ccc3S2(=O)=O)c1.
What is the InChIKey of 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The InChIKey is FNYCQPFSRQYONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c1-13-6-5-7-14(10-13)12-24-19(25,20(21,22)23)16-11-15(18(2,3)4)8-9-17(16)28(24,26)27/h5-11,25H,12H2,1-4H3.
What are the key properties of 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol has a molecular weight of 413.46 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 166437961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).