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

C20H22F3NO3S — CID 166438174

IUPAC5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCc1ccccc1CN1C(O)(C(F)(F)F)c2cc(C(C)(C)C)ccc2S1(=O)=O
InChIInChI=1S/C20H22F3NO3S/c1-13-7-5-6-8-14(13)12-24-19(25,20(21,22)23)16-11-15(18(2,3)4)9-10-17(16)28(24,26)27/h5-11,25H,12H2,1-4H3
InChIKeyKBKZDPXUDFMZGJ-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.20
Rot. Bonds2

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

5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (PubChem CID 166438174) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
PubChem CID166438174
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCc1ccccc1CN1C(O)(C(F)(F)F)c2cc(C(C)(C)C)ccc2S1(=O)=O
InChIInChI=1S/C20H22F3NO3S/c1-13-7-5-6-8-14(13)12-24-19(25,20(21,22)23)16-11-15(18(2,3)4)9-10-17(16)28(24,26)27/h5-11,25H,12H2,1-4H3
InChIKeyKBKZDPXUDFMZGJ-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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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (CID 166438174) is 5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is Cc1ccccc1CN1C(O)(C(F)(F)F)c2cc(C(C)(C)C)ccc2S1(=O)=O.
What is the InChIKey of 5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The InChIKey is KBKZDPXUDFMZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c1-13-7-5-6-8-14(13)12-24-19(25,20(21,22)23)16-11-15(18(2,3)4)9-10-17(16)28(24,26)27/h5-11,25H,12H2,1-4H3.
What are the key properties of 5-tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
5-tert-butyl-2-[(2-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-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 166438174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).