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

C23H26ClNOS — CID 2742349

IUPAC2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(Cl)cc3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26ClNOS/c1-22(2,3)17-11-15(12-18(20(17)26)23(4,5)6)19-13-27-21(25-19)14-7-9-16(24)10-8-14/h7-13,26H,1-6H3
InChIKeyTVZAKLQPQXJCAD-UHFFFAOYSA-N
MW399.99 g/mol
LogP7.43
Rot. Bonds2

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

2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol (PubChem CID 2742349) has the molecular formula C23H26ClNOS and a molecular weight of 399.99 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol
PubChem CID2742349
Molecular FormulaC23H26ClNOS
Molecular Weight399.99 g/mol
Exact Mass399.14
IUPAC Name2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(Cl)cc3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26ClNOS/c1-22(2,3)17-11-15(12-18(20(17)26)23(4,5)6)19-13-27-21(25-19)14-7-9-16(24)10-8-14/h7-13,26H,1-6H3
InChIKeyTVZAKLQPQXJCAD-UHFFFAOYSA-N
XLogP7.43
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.99
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol (CID 2742349) is 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol is CC(C)(C)c1cc(-c2csc(-c3ccc(Cl)cc3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol?
The InChIKey is TVZAKLQPQXJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNOS/c1-22(2,3)17-11-15(12-18(20(17)26)23(4,5)6)19-13-27-21(25-19)14-7-9-16(24)10-8-14/h7-13,26H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol?
2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol has a molecular weight of 399.99 g/mol, XLogP of 7.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 2742349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).