2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C22H26F3NOS — CID 70171462

IUPAC2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1
InChIInChI=1S/C22H26F3NOS/c1-20(2,3)12-21(4,5)13-6-8-17(27)15(10-13)19-26-16-11-14(22(23,24)25)7-9-18(16)28-19/h6-11,19,26-27H,12H2,1-5H3
InChIKeyGHWBAHNXFXXEFX-UHFFFAOYSA-N
MW409.52 g/mol
LogP7.34
Rot. Bonds3

About 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 70171462) has the molecular formula C22H26F3NOS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID70171462
Molecular FormulaC22H26F3NOS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1
InChIInChI=1S/C22H26F3NOS/c1-20(2,3)12-21(4,5)13-6-8-17(27)15(10-13)19-26-16-11-14(22(23,24)25)7-9-18(16)28-19/h6-11,19,26-27H,12H2,1-5H3
InChIKeyGHWBAHNXFXXEFX-UHFFFAOYSA-N
XLogP7.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2(3H)-Benzothiazolethione, 3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-
CID 176004
ST51021061
CID 3638079
3-[(3,5-Ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione
CID 19807497
N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide
CID 22463280
2-(2H-Benzothiazol-2-yl)-6-(dodecyl)-4-methylphenol
CID 22715278
4-Tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
CID 70171459
4-(2-Methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
CID 70171461
2-[[2-Hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
CID 88185565
2-[[2-Hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 88185567
2-(4-Fluoro-3-methylphenyl)-2,3-dihydro-1,3-benzothiazol-6-ol
CID 143479577
2-(2-Phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 151668856
1-(2,3-Dihydro-1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 13074637

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 70171462) is 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1.
What is the InChIKey of 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is GHWBAHNXFXXEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NOS/c1-20(2,3)12-21(4,5)13-6-8-17(27)15(10-13)19-26-16-11-14(22(23,24)25)7-9-18(16)28-19/h6-11,19,26-27H,12H2,1-5H3.
What are the key properties of 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 409.52 g/mol, XLogP of 7.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 70171462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).