N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide

C16H12N4O4S — CID 4622508

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C16H12N4O4S/c1-9(21)17-10-6-7-12-14(8-10)25-16(18-12)19-15(22)11-4-2-3-5-13(11)20(23)24/h2-8H,1H3,(H,17,21)(H,18,19,22)
InChIKeyZCVOJFGXUHBOIM-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.42
Rot. Bonds4

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 4622508) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID4622508
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C16H12N4O4S/c1-9(21)17-10-6-7-12-14(8-10)25-16(18-12)19-15(22)11-4-2-3-5-13(11)20(23)24/h2-8H,1H3,(H,17,21)(H,18,19,22)
InChIKeyZCVOJFGXUHBOIM-UHFFFAOYSA-N
XLogP3.42
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
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

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7267001
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 134046175
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4063508
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 1092938
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-methylquinoline-4-carboxamide
CID 51336725
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 167809163
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 3554720
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 5068246
N-(6-acetamido-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 4557017
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 4622508) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide is CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is ZCVOJFGXUHBOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-9(21)17-10-6-7-12-14(8-10)25-16(18-12)19-15(22)11-4-2-3-5-13(11)20(23)24/h2-8H,1H3,(H,17,21)(H,18,19,22).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 356.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 4622508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).