N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide

C14H10N4O3S — CID 9204567

IUPACN-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1c(NC(=O)c2ccc3nsnc3c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O3S/c1-8-10(3-2-4-13(8)18(20)21)15-14(19)9-5-6-11-12(7-9)17-22-16-11/h2-7H,1H3,(H,15,19)
InChIKeyICLKJVFZQLJNRA-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.16
Rot. Bonds3

About N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 9204567) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID9204567
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC NameN-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1c(NC(=O)c2ccc3nsnc3c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O3S/c1-8-10(3-2-4-13(8)18(20)21)15-14(19)9-5-6-11-12(7-9)17-22-16-11/h2-7H,1H3,(H,15,19)
InChIKeyICLKJVFZQLJNRA-UHFFFAOYSA-N
XLogP3.16
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-Nitrobenzoyl)-1H-benzotriazole
CID 710799
N-(2,4-dimethylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 24789803
4-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide
CID 2904911
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 753013
N-(tert-butyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1241089
2-methyl-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]-3-nitrobenzamide
CID 1324594
N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazole-7-carboxamide
CID 72190747
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 684863
N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1238373
ST082312
CID 3128187
Benzotriazole, 1-(4-methyl-3-nitrobenzoyl)-
CID 596243

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 9204567) is N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide is Cc1c(NC(=O)c2ccc3nsnc3c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is ICLKJVFZQLJNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c1-8-10(3-2-4-13(8)18(20)21)15-14(19)9-5-6-11-12(7-9)17-22-16-11/h2-7H,1H3,(H,15,19).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 314.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 9204567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).