5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole

C20H17NO3S — CID 25211037

IUPAC5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(Cc3ccc4ccccc4c3)nc2c1
InChIInChI=1S/C20H17NO3S/c1-2-25(22,23)17-9-10-19-18(13-17)21-20(24-19)12-14-7-8-15-5-3-4-6-16(15)11-14/h3-11,13H,2,12H2,1H3
InChIKeyBKJIMPTYMVLWJX-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.37
Rot. Bonds4

About 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole

5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole (PubChem CID 25211037) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole
PubChem CID25211037
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(Cc3ccc4ccccc4c3)nc2c1
InChIInChI=1S/C20H17NO3S/c1-2-25(22,23)17-9-10-19-18(13-17)21-20(24-19)12-14-7-8-15-5-3-4-6-16(15)11-14/h3-11,13H,2,12H2,1H3
InChIKeyBKJIMPTYMVLWJX-UHFFFAOYSA-N
XLogP4.37
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Ethylsulfonyl)-2-(2-naphthalenyl)benzoxazole
CID 25109292
Fluorescent brightener 367
CID 78769
N-[2-(naphthalen-2-yl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 1282086
3-[5-[[2-(3-Aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline
CID 3135656
N-methyl-2-naphthalen-2-yl-1,3-benzoxazole-5-sulfonamide
CID 25211124
5-[Ethyl(methoxy)phosphoryl]-2-naphthalen-2-yl-1,3-benzoxazole
CID 25212434
2-(2-Naphthalen-2-yl-1,3-benzoxazol-5-yl)-1,2-thiazolidine 1,1-dioxide
CID 46927013
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2383742
(1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
CID 155516054
(1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
CID 155554879
6-[Ethyl(methoxy)phosphoryl]-2-naphthalen-2-yl-1,3-benzoxazole
CID 156011623
5-[Tert-butyl(methoxy)phosphoryl]-2-naphthalen-2-yl-1,3-benzoxazole
CID 156012119

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole (CID 25211037) is 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(Cc3ccc4ccccc4c3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole?
The InChIKey is BKJIMPTYMVLWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-2-25(22,23)17-9-10-19-18(13-17)21-20(24-19)12-14-7-8-15-5-3-4-6-16(15)11-14/h3-11,13H,2,12H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole?
5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole has a molecular weight of 351.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 25211037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).