2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol

C26H30F3NO3S2 — CID 2742500

IUPAC2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol
SMILESCC(C)(C)c1cc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H30F3NO3S2/c1-24(2,3)19-11-17(12-20(23(19)31)25(4,5)6)21-13-34-22(30-21)15-35(32,33)14-16-8-7-9-18(10-16)26(27,28)29/h7-13,31H,14-15H2,1-6H3
InChIKeyPXDONWBWQXAVIU-UHFFFAOYSA-N
MW525.66 g/mol
LogP7.24
Rot. Bonds5

About 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol

2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol (PubChem CID 2742500) has the molecular formula C26H30F3NO3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol
PubChem CID2742500
Molecular FormulaC26H30F3NO3S2
Molecular Weight525.66 g/mol
Exact Mass525.16
IUPAC Name2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol
SMILESCC(C)(C)c1cc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H30F3NO3S2/c1-24(2,3)19-11-17(12-20(23(19)31)25(4,5)6)21-13-34-22(30-21)15-35(32,33)14-16-8-7-9-18(10-16)26(27,28)29/h7-13,31H,14-15H2,1-6H3
InChIKeyPXDONWBWQXAVIU-UHFFFAOYSA-N
XLogP7.24
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol (CID 2742500) is 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol is CC(C)(C)c1cc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol?
The InChIKey is PXDONWBWQXAVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3S2/c1-24(2,3)19-11-17(12-20(23(19)31)25(4,5)6)21-13-34-22(30-21)15-35(32,33)14-16-8-7-9-18(10-16)26(27,28)29/h7-13,31H,14-15H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol?
2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol has a molecular weight of 525.66 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 2742500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).