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

C9H7N3O3S — CID 731719

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13)
InChIKeyXARDSBCDZPSYTN-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.16
Rot. Bonds2

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

N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 731719) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID731719
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13)
InChIKeyXARDSBCDZPSYTN-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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Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 731719) is N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is CC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is XARDSBCDZPSYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
N-(6-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-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 731719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).