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

C15H11N3O4S — CID 679224

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCOc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C15H11N3O4S/c1-22-9-6-7-11-13(8-9)23-15(16-11)17-14(19)10-4-2-3-5-12(10)18(20)21/h2-8H,1H3,(H,16,17,19)
InChIKeyVAUWYBKCJGMCHA-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.47
Rot. Bonds4

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 679224) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID679224
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCOc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C15H11N3O4S/c1-22-9-6-7-11-13(8-9)23-15(16-11)17-14(19)10-4-2-3-5-12(10)18(20)21/h2-8H,1H3,(H,16,17,19)
InChIKeyVAUWYBKCJGMCHA-UHFFFAOYSA-N
XLogP3.47
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 679224) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide is COc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is VAUWYBKCJGMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-22-9-6-7-11-13(8-9)23-15(16-11)17-14(19)10-4-2-3-5-12(10)18(20)21/h2-8H,1H3,(H,16,17,19).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 329.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 679224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).