5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole

C16H15NO3S — CID 24970901

IUPAC5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc(C)cc3)nc2c1
InChIInChI=1S/C16H15NO3S/c1-3-21(18,19)13-8-9-15-14(10-13)17-16(20-15)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3
InChIKeyFRBGTGPFBQSNST-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.60
Rot. Bonds3

About 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole

5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole (PubChem CID 24970901) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole
PubChem CID24970901
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc(C)cc3)nc2c1
InChIInChI=1S/C16H15NO3S/c1-3-21(18,19)13-8-9-15-14(10-13)17-16(20-15)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3
InChIKeyFRBGTGPFBQSNST-UHFFFAOYSA-N
XLogP3.60
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Ethylsulfonyl)-2-(2-naphthalenyl)benzoxazole
CID 25109292
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt
CID 105286
Methyl 4-(benzoxazol-2-yl)benzoate
CID 650931
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
Methyl 4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoate
CID 977836
3-[5-[[2-(3-Aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline
CID 3135656
5-(4-Methanesulfonyl-phenyl)-2-methyl-4-phenyl-oxazole
CID 10041271
N-methyl-2-naphthalen-2-yl-1,3-benzoxazole-5-sulfonamide
CID 25211124

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole (CID 24970901) is 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3ccc(C)cc3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole?
The InChIKey is FRBGTGPFBQSNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-21(18,19)13-8-9-15-14(10-13)17-16(20-15)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole?
5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole has a molecular weight of 301.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 24970901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).