ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C11H8ClN3O5S — CID 116700399

IUPACethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H8ClN3O5S/c1-2-19-10(16)9-13-14-11(20-9)21-8-4-3-6(12)5-7(8)15(17)18/h3-5H,2H2,1H3
InChIKeyHCNJLCXUEGFKEQ-UHFFFAOYSA-N
MW329.72 g/mol
LogP2.96
Rot. Bonds5

About ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700399) has the molecular formula C11H8ClN3O5S and a molecular weight of 329.72 g/mol. Its IUPAC name is ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700399
Molecular FormulaC11H8ClN3O5S
Molecular Weight329.72 g/mol
Exact Mass328.99
IUPAC Nameethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H8ClN3O5S/c1-2-19-10(16)9-13-14-11(20-9)21-8-4-3-6(12)5-7(8)15(17)18/h3-5H,2H2,1H3
InChIKeyHCNJLCXUEGFKEQ-UHFFFAOYSA-N
XLogP2.96
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 52.96
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'}

Analyze ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(5-bromo-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700471
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 9335813
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
ethyl 5-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700422
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116700399) is ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is HCNJLCXUEGFKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5S/c1-2-19-10(16)9-13-14-11(20-9)21-8-4-3-6(12)5-7(8)15(17)18/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 329.72 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).