1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate

C15H10ClN3O5S — CID 18198894

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nnc(-c2cccs2)o1
InChIInChI=1S/C15H10ClN3O5S/c1-8(13-17-18-14(24-13)12-3-2-6-25-12)23-15(20)10-7-9(16)4-5-11(10)19(21)22/h2-8H,1H3
InChIKeyCJKCBONTXBPALX-UHFFFAOYSA-N
MW379.78 g/mol
LogP4.28
Rot. Bonds5

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate (PubChem CID 18198894) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate
PubChem CID18198894
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nnc(-c2cccs2)o1
InChIInChI=1S/C15H10ClN3O5S/c1-8(13-17-18-14(24-13)12-3-2-6-25-12)23-15(20)10-7-9(16)4-5-11(10)19(21)22/h2-8H,1H3
InChIKeyCJKCBONTXBPALX-UHFFFAOYSA-N
XLogP4.28
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 7736892
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
CID 18198799
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7703140
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697811
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 55506139
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 46825552
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7701503
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
CID 18169520

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate (CID 18198894) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate is CC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nnc(-c2cccs2)o1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate?
The InChIKey is CJKCBONTXBPALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S/c1-8(13-17-18-14(24-13)12-3-2-6-25-12)23-15(20)10-7-9(16)4-5-11(10)19(21)22/h2-8H,1H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate has a molecular weight of 379.78 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 18198894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).