2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole

C12H11N3O2S — CID 75869002

IUPAC2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
SMILESCc1noc(C(C)Sc2nc3ccccc3o2)n1
InChIInChI=1S/C12H11N3O2S/c1-7(11-13-8(2)15-17-11)18-12-14-9-5-3-4-6-10(9)16-12/h3-7H,1-2H3
InChIKeyJOURKRSHJQYYSN-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.37
Rot. Bonds3

About 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole

2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole (PubChem CID 75869002) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
PubChem CID75869002
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
SMILESCc1noc(C(C)Sc2nc3ccccc3o2)n1
InChIInChI=1S/C12H11N3O2S/c1-7(11-13-8(2)15-17-11)18-12-14-9-5-3-4-6-10(9)16-12/h3-7H,1-2H3
InChIKeyJOURKRSHJQYYSN-UHFFFAOYSA-N
XLogP3.37
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole
CID 51932779
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
CID 61262396
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
CID 46435086
2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46544298
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
6-chloro-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
CID 55640401
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole (CID 75869002) is 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole is Cc1noc(C(C)Sc2nc3ccccc3o2)n1.
What is the InChIKey of 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole?
The InChIKey is JOURKRSHJQYYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-7(11-13-8(2)15-17-11)18-12-14-9-5-3-4-6-10(9)16-12/h3-7H,1-2H3.
What are the key properties of 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole?
2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole has a molecular weight of 261.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 75869002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).