[2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C17H14BrN3O5S — CID 46640258

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESO=C(COC(=O)CCn1nc(-c2cccs2)oc1=O)Nc1ccccc1Br
InChIInChI=1S/C17H14BrN3O5S/c18-11-4-1-2-5-12(11)19-14(22)10-25-15(23)7-8-21-17(24)26-16(20-21)13-6-3-9-27-13/h1-6,9H,7-8,10H2,(H,19,22)
InChIKeyDWADYFATAUEQRW-UHFFFAOYSA-N
MW452.29 g/mol
LogP2.90
Rot. Bonds7

About [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

[2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 46640258) has the molecular formula C17H14BrN3O5S and a molecular weight of 452.29 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
PubChem CID46640258
Molecular FormulaC17H14BrN3O5S
Molecular Weight452.29 g/mol
Exact Mass450.98
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESO=C(COC(=O)CCn1nc(-c2cccs2)oc1=O)Nc1ccccc1Br
InChIInChI=1S/C17H14BrN3O5S/c18-11-4-1-2-5-12(11)19-14(22)10-25-15(23)7-8-21-17(24)26-16(20-21)13-6-3-9-27-13/h1-6,9H,7-8,10H2,(H,19,22)
InChIKeyDWADYFATAUEQRW-UHFFFAOYSA-N
XLogP2.90
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-bromophenyl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639960
3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 17397101
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639992
[2-(N-ethylanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46640401
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 27091428
3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 134025163
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 24522576
(2-ethoxyphenyl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639971
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639987
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46675949
2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)-N-(2-phenylphenyl)acetamide
CID 26566443
N-(5-methyl-1,3-thiazol-2-yl)-3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 26466699

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 46640258) is [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is O=C(COC(=O)CCn1nc(-c2cccs2)oc1=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The InChIKey is DWADYFATAUEQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O5S/c18-11-4-1-2-5-12(11)19-14(22)10-25-15(23)7-8-21-17(24)26-16(20-21)13-6-3-9-27-13/h1-6,9H,7-8,10H2,(H,19,22).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 452.29 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 46640258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).