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

C17H12Cl3N3O4S — CID 31656544

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESO=C(COC(=O)CCc1nc(-c2cccs2)no1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N3O4S/c18-9-6-11(20)12(7-10(9)19)21-14(24)8-26-16(25)4-3-15-22-17(23-27-15)13-2-1-5-28-13/h1-2,5-7H,3-4,8H2,(H,21,24)
InChIKeyBGJVQVNNUWVHGL-UHFFFAOYSA-N
MW460.73 g/mol
LogP4.87
Rot. Bonds7

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

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 31656544) has the molecular formula C17H12Cl3N3O4S and a molecular weight of 460.73 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID31656544
Molecular FormulaC17H12Cl3N3O4S
Molecular Weight460.73 g/mol
Exact Mass458.96
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESO=C(COC(=O)CCc1nc(-c2cccs2)no1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N3O4S/c18-9-6-11(20)12(7-10(9)19)21-14(24)8-26-16(25)4-3-15-22-17(23-27-15)13-2-1-5-28-13/h1-2,5-7H,3-4,8H2,(H,21,24)
InChIKeyBGJVQVNNUWVHGL-UHFFFAOYSA-N
XLogP4.87
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.73
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51229501
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 52615179
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553407
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55415410
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627555
[2-(2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665903
N-(2-fluoro-5-methylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 36666041
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554173
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427553
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
N-(2-amino-2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119625948
3-chloro-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 9086680

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 31656544) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate is O=C(COC(=O)CCc1nc(-c2cccs2)no1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is BGJVQVNNUWVHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O4S/c18-9-6-11(20)12(7-10(9)19)21-14(24)8-26-16(25)4-3-15-22-17(23-27-15)13-2-1-5-28-13/h1-2,5-7H,3-4,8H2,(H,21,24).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 460.73 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 31656544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).