N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide

C15H12N4O4S — CID 711896

IUPACN-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cccc3nsnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O4S/c1-2-23-13-7-6-9(8-12(13)19(21)22)15(20)16-10-4-3-5-11-14(10)18-24-17-11/h3-8H,2H2,1H3,(H,16,20)
InChIKeyNVBGDBKGGANZFC-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.25
Rot. Bonds5

About N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide

N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide (PubChem CID 711896) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide
PubChem CID711896
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cccc3nsnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O4S/c1-2-23-13-7-6-9(8-12(13)19(21)22)15(20)16-10-4-3-5-11-14(10)18-24-17-11/h3-8H,2H2,1H3,(H,16,20)
InChIKeyNVBGDBKGGANZFC-UHFFFAOYSA-N
XLogP3.25
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
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 N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide 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

4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide
CID 1227072
N-[2-(4-fluorophenyl)-2H-1,2,3-benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1363707
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(2-nitrophenoxy)acetamide
CID 708716
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 17220215
Benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 776302
N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxybenzamide
CID 842958
4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 1009794
4-Methoxy-3-nitro-N-(2-phenyl-2H-1,2,3-benzotriazol-5-YL)benzamide
CID 1095350
4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216143
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1333449
4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide
CID 1347975
4-methoxy-N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)-3-nitrobenzamide
CID 1348240

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide (CID 711896) is N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cccc3nsnc23)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide?
The InChIKey is NVBGDBKGGANZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-2-23-13-7-6-9(8-12(13)19(21)22)15(20)16-10-4-3-5-11-14(10)18-24-17-11/h3-8H,2H2,1H3,(H,16,20).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide?
N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide has a molecular weight of 344.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 711896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).