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

C9H7N3O3S — CID 5004315

IUPACN-(7-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)Nc1nc2cccc([N+](=O)[O-])c2s1
InChIInChI=1S/C9H7N3O3S/c1-5(13)10-9-11-6-3-2-4-7(12(14)15)8(6)16-9/h2-4H,1H3,(H,10,11,13)
InChIKeyZSAWZURPOGGWMY-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.16
Rot. Bonds2

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

N-(7-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 5004315) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is N-(7-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(7-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID5004315
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC NameN-(7-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)Nc1nc2cccc([N+](=O)[O-])c2s1
InChIInChI=1S/C9H7N3O3S/c1-5(13)10-9-11-6-3-2-4-7(12(14)15)8(6)16-9/h2-4H,1H3,(H,10,11,13)
InChIKeyZSAWZURPOGGWMY-UHFFFAOYSA-N
XLogP2.16
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 52.16
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-(7-nitro-1,3-benzothiazol-2-yl)benzamide
CID 13481964
1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea
CID 159844200
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193011
7-nitro-2-piperidin-1-yl-1,3-benzothiazole
CID 102172622
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
N-(4-oxo-3,1-benzothiazin-2-yl)acetamide
CID 2810227
2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875383
3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 72698148
N-(2-acetyl-6-nitrophenyl)acetamide
CID 4639280
N-(2-amino-6-nitrophenyl)acetamide
CID 67947056
N-[2-(2-acetamido-3-nitrobenzoyl)-6-nitrophenyl]acetamide
CID 71373249

Frequently Asked Questions

What is the IUPAC name of N-(7-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(7-nitro-1,3-benzothiazol-2-yl)acetamide (CID 5004315) is N-(7-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(7-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(7-nitro-1,3-benzothiazol-2-yl)acetamide is CC(=O)Nc1nc2cccc([N+](=O)[O-])c2s1.
What is the InChIKey of N-(7-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ZSAWZURPOGGWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c1-5(13)10-9-11-6-3-2-4-7(12(14)15)8(6)16-9/h2-4H,1H3,(H,10,11,13).
What are the key properties of N-(7-nitro-1,3-benzothiazol-2-yl)acetamide?
N-(7-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 237.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 5004315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).