1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate

C18H14ClN3O5S — CID 55390069

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H14ClN3O5S/c1-10(26-18(23)14-9-13(28-2)7-8-15(14)19)16-20-21-17(27-16)11-3-5-12(6-4-11)22(24)25/h3-10H,1-2H3
InChIKeyNRPWEHPUUVFCEE-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.94
Rot. Bonds6

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate (PubChem CID 55390069) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate
PubChem CID55390069
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H14ClN3O5S/c1-10(26-18(23)14-9-13(28-2)7-8-15(14)19)16-20-21-17(27-16)11-3-5-12(6-4-11)22(24)25/h3-10H,1-2H3
InChIKeyNRPWEHPUUVFCEE-UHFFFAOYSA-N
XLogP4.94
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.94
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

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-amino-4-chlorobenzoate
CID 40763008
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
CID 7716244
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate
CID 46826920
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate (CID 55390069) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is NRPWEHPUUVFCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c1-10(26-18(23)14-9-13(28-2)7-8-15(14)19)16-20-21-17(27-16)11-3-5-12(6-4-11)22(24)25/h3-10H,1-2H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 419.85 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 55390069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).