2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

C19H20F3NO3S — CID 166437612

IUPAC2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCC(C)(C)c1ccc2c(c1)C(O)(C(F)(F)F)N(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C19H20F3NO3S/c1-17(2,3)14-9-10-16-15(11-14)18(24,19(20,21)22)23(27(16,25)26)12-13-7-5-4-6-8-13/h4-11,24H,12H2,1-3H3
InChIKeyCTJLXCACRKEGCI-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.90
Rot. Bonds2

About 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (PubChem CID 166437612) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
PubChem CID166437612
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCC(C)(C)c1ccc2c(c1)C(O)(C(F)(F)F)N(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C19H20F3NO3S/c1-17(2,3)14-9-10-16-15(11-14)18(24,19(20,21)22)23(27(16,25)26)12-13-7-5-4-6-8-13/h4-11,24H,12H2,1-3H3
InChIKeyCTJLXCACRKEGCI-UHFFFAOYSA-N
XLogP3.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (CID 166437612) is 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is CC(C)(C)c1ccc2c(c1)C(O)(C(F)(F)F)N(Cc1ccccc1)S2(=O)=O.
What is the InChIKey of 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The InChIKey is CTJLXCACRKEGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-17(2,3)14-9-10-16-15(11-14)18(24,19(20,21)22)23(27(16,25)26)12-13-7-5-4-6-8-13/h4-11,24H,12H2,1-3H3.
What are the key properties of 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol has a molecular weight of 399.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 166437612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).