N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide

C10H9N3O3S — CID 101073294

IUPACN-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide
SMILESCC(=O)Nc1ccc2nc(C)sc2c1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O3S/c1-5(14)11-7-3-4-8-10(9(7)13(15)16)17-6(2)12-8/h3-4H,1-2H3,(H,11,14)
InChIKeySLCLKZDXRUODTK-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.47
Rot. Bonds2

About N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide

N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide (PubChem CID 101073294) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide
PubChem CID101073294
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC NameN-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide
SMILESCC(=O)Nc1ccc2nc(C)sc2c1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O3S/c1-5(14)11-7-3-4-8-10(9(7)13(15)16)17-6(2)12-8/h3-4H,1-2H3,(H,11,14)
InChIKeySLCLKZDXRUODTK-UHFFFAOYSA-N
XLogP2.47
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-nitro-1,3-benzothiazol-5-yl)acetamide
CID 90285179
N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide
CID 130407491
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
N-(7-nitro-1,3-benzothiazol-2-yl)acetamide
CID 5004315
(3-fluoro-4-formyl-2-nitrophenyl)carbamic acid
CID 155315355
N-[4-fluoro-2-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 10445595
3-acetamido-2-nitrobenzoate
CID 7154741
N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide
CID 168522201
N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
CID 25140754
3-acetamido-2-nitrobenzamide
CID 142159478
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 4110990

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide (CID 101073294) is N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide is CC(=O)Nc1ccc2nc(C)sc2c1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is SLCLKZDXRUODTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-5(14)11-7-3-4-8-10(9(7)13(15)16)17-6(2)12-8/h3-4H,1-2H3,(H,11,14).
What are the key properties of N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide?
N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 251.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 101073294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).