N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide

C15H12N4O4S — CID 708714

IUPACN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc2nsnc2c1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O4S/c1-9-2-7-12-15(18-24-17-12)14(9)16-13(20)8-23-11-5-3-10(4-6-11)19(21)22/h2-7H,8H2,1H3,(H,16,20)
InChIKeyJPHMCLOEXMXTIC-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.93
Rot. Bonds5

About N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide

N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide (PubChem CID 708714) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide
PubChem CID708714
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc2nsnc2c1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O4S/c1-9-2-7-12-15(18-24-17-12)14(9)16-13(20)8-23-11-5-3-10(4-6-11)19(21)22/h2-7H,8H2,1H3,(H,16,20)
InChIKeyJPHMCLOEXMXTIC-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16512082
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
2-(4-iodophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 55326089
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 918188
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide (CID 708714) is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide is Cc1ccc2nsnc2c1NC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is JPHMCLOEXMXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-9-2-7-12-15(18-24-17-12)14(9)16-13(20)8-23-11-5-3-10(4-6-11)19(21)22/h2-7H,8H2,1H3,(H,16,20).
What are the key properties of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide?
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 344.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 708714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).