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

C14H9N3O3S — CID 785885

IUPACN-(1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9N3O3S/c18-13(9-5-1-3-7-11(9)17(19)20)16-14-15-10-6-2-4-8-12(10)21-14/h1-8H,(H,15,16,18)
InChIKeyKIFFXCWBNBXUAR-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.46
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 785885) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID785885
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9N3O3S/c18-13(9-5-1-3-7-11(9)17(19)20)16-14-15-10-6-2-4-8-12(10)21-14/h1-8H,(H,15,16,18)
InChIKeyKIFFXCWBNBXUAR-UHFFFAOYSA-N
XLogP3.46
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.46
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-(1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 785885) is N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide is O=C(Nc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is KIFFXCWBNBXUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-13(9-5-1-3-7-11(9)17(19)20)16-14-15-10-6-2-4-8-12(10)21-14/h1-8H,(H,15,16,18).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide?
N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 299.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 785885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).