5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole

C22H27NOS — CID 16727617

IUPAC5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole
SMILESCSc1ccc(-c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc1
InChIInChI=1S/C22H27NOS/c1-21(2,3)15-12-17(22(4,5)6)19-18(13-15)23-20(24-19)14-8-10-16(25-7)11-9-14/h8-13H,1-7H3
InChIKeyKZFFGCIAUYJKEE-UHFFFAOYSA-N
MW353.53 g/mol
LogP6.81
Rot. Bonds2

About 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole

5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole (PubChem CID 16727617) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole
PubChem CID16727617
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole
SMILESCSc1ccc(-c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc1
InChIInChI=1S/C22H27NOS/c1-21(2,3)15-12-17(22(4,5)6)19-18(13-15)23-20(24-19)14-8-10-16(25-7)11-9-14/h8-13H,1-7H3
InChIKeyKZFFGCIAUYJKEE-UHFFFAOYSA-N
XLogP6.81
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 292429
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CID 154899
3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
CID 721040
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
2-Phenyl-5-methylbenzoxazole
CID 81919
4-(5-Isopropylbenzo[d]oxazol-2-yl)aniline
CID 772857
Benzoxazole, 2-(4-(2-(1,1'-biphenyl)-4-ylethenyl)phenyl)-5-(1,1-dimethylethyl)-
CID 85966
Benzoxazolium, 3-ethyl-2-methyl-5-phenyl-, ethyl sulfate (1:1)
CID 11760250
2-Methylnaphth(2,1-d)oxazole
CID 88652
benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt
CID 105286

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole (CID 16727617) is 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole is CSc1ccc(-c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc1.
What is the InChIKey of 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole?
The InChIKey is KZFFGCIAUYJKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-21(2,3)15-12-17(22(4,5)6)19-18(13-15)23-20(24-19)14-8-10-16(25-7)11-9-14/h8-13H,1-7H3.
What are the key properties of 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole?
5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole has a molecular weight of 353.53 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 16727617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).