4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide

C15H12N4O4S — CID 1227072

IUPAC4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O4S/c1-8-3-5-10-14(18-24-17-10)13(8)16-15(20)9-4-6-12(23-2)11(7-9)19(21)22/h3-7H,1-2H3,(H,16,20)
InChIKeyWPWVFOSHSLSKKL-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.17
Rot. Bonds4

About 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide

4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide (PubChem CID 1227072) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide
PubChem CID1227072
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O4S/c1-8-3-5-10-14(18-24-17-10)13(8)16-15(20)9-4-6-12(23-2)11(7-9)19(21)22/h3-7H,1-2H3,(H,16,20)
InChIKeyWPWVFOSHSLSKKL-UHFFFAOYSA-N
XLogP3.17
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.17
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'}

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Related Compounds

N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide
CID 711896
N-(2-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1131190
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
Benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 776302
N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxybenzamide
CID 842958
3,4-dimethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide
CID 843010
4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 1009794
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 1016140
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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide (CID 1227072) is 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide is COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide?
The InChIKey is WPWVFOSHSLSKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-8-3-5-10-14(18-24-17-10)13(8)16-15(20)9-4-6-12(23-2)11(7-9)19(21)22/h3-7H,1-2H3,(H,16,20).
What are the key properties of 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide?
4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide has a molecular weight of 344.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 1227072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).