ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate

C11H9N3O4S — CID 23118573

IUPACethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)ns1
InChIInChI=1S/C11H9N3O4S/c1-2-18-11(15)10-12-9(13-19-10)7-3-5-8(6-4-7)14(16)17/h3-6H,2H2,1H3
InChIKeyVMNKTBBEMDXQPF-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.29
Rot. Bonds4

About ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate

ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate (PubChem CID 23118573) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
PubChem CID23118573
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Nameethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)ns1
InChIInChI=1S/C11H9N3O4S/c1-2-18-11(15)10-12-9(13-19-10)7-3-5-8(6-4-7)14(16)17/h3-6H,2H2,1H3
InChIKeyVMNKTBBEMDXQPF-UHFFFAOYSA-N
XLogP2.29
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-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 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
CID 16756770
ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
CID 12553631
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
CID 66572243
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate (CID 23118573) is ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)ns1.
What is the InChIKey of ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is VMNKTBBEMDXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-2-18-11(15)10-12-9(13-19-10)7-3-5-8(6-4-7)14(16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 279.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 23118573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).