4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol

C27H28F3NOS — CID 70171459

IUPAC4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(C2Nc3cc(C(F)(F)F)ccc3S2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C27H28F3NOS/c1-25(2,3)18-13-19(23(32)20(14-18)26(4,5)16-9-7-6-8-10-16)24-31-21-15-17(27(28,29)30)11-12-22(21)33-24/h6-15,24,31-32H,1-5H3
InChIKeyCWBDLVGUMPKCGI-UHFFFAOYSA-N
MW471.59 g/mol
LogP8.25
Rot. Bonds3

About 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol

4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol (PubChem CID 70171459) has the molecular formula C27H28F3NOS and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
PubChem CID70171459
Molecular FormulaC27H28F3NOS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC Name4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(C2Nc3cc(C(F)(F)F)ccc3S2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C27H28F3NOS/c1-25(2,3)18-13-19(23(32)20(14-18)26(4,5)16-9-7-6-8-10-16)24-31-21-15-17(27(28,29)30)11-12-22(21)33-24/h6-15,24,31-32H,1-5H3
InChIKeyCWBDLVGUMPKCGI-UHFFFAOYSA-N
XLogP8.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 58.25
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol (CID 70171459) is 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol is CC(C)(C)c1cc(C2Nc3cc(C(F)(F)F)ccc3S2)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol?
The InChIKey is CWBDLVGUMPKCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NOS/c1-25(2,3)18-13-19(23(32)20(14-18)26(4,5)16-9-7-6-8-10-16)24-31-21-15-17(27(28,29)30)11-12-22(21)33-24/h6-15,24,31-32H,1-5H3.
What are the key properties of 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol?
4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol has a molecular weight of 471.59 g/mol, XLogP of 8.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 70171459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).