ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate

C14H15BrN2O3S — CID 79482113

IUPACethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C14H15BrN2O3S/c1-3-19-14(18)9(2)13-16-12(17-20-13)8-21-11-7-5-4-6-10(11)15/h4-7,9H,3,8H2,1-2H3
InChIKeyBZUUTPMTGBHNGB-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.79
Rot. Bonds6

About ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate

ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79482113) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79482113
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Nameethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C14H15BrN2O3S/c1-3-19-14(18)9(2)13-16-12(17-20-13)8-21-11-7-5-4-6-10(11)15/h4-7,9H,3,8H2,1-2H3
InChIKeyBZUUTPMTGBHNGB-UHFFFAOYSA-N
XLogP3.79
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66144889
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 66142750
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66099302
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085700
3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66096157
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555
ethyl 2-(2-bromophenyl)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)acetate
CID 79474505
ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79474742
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81086384
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 79482113) is ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)c1nc(CSc2ccccc2Br)no1.
What is the InChIKey of ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is BZUUTPMTGBHNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-3-19-14(18)9(2)13-16-12(17-20-13)8-21-11-7-5-4-6-10(11)15/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 371.26 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79482113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).