N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide

C15H11N3O4S — CID 5207804

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCOc1ccc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C15H11N3O4S/c1-22-11-6-7-13-12(8-11)16-15(23-13)17-14(19)9-2-4-10(5-3-9)18(20)21/h2-8H,1H3,(H,16,17,19)
InChIKeyQGBKZJBVPXFYGH-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.47
Rot. Bonds4

About N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide (PubChem CID 5207804) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
PubChem CID5207804
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCOc1ccc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C15H11N3O4S/c1-22-11-6-7-13-12(8-11)16-15(23-13)17-14(19)9-2-4-10(5-3-9)18(20)21/h2-8H,1H3,(H,16,17,19)
InChIKeyQGBKZJBVPXFYGH-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-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide (CID 5207804) is N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide is COc1ccc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The InChIKey is QGBKZJBVPXFYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-22-11-6-7-13-12(8-11)16-15(23-13)17-14(19)9-2-4-10(5-3-9)18(20)21/h2-8H,1H3,(H,16,17,19).
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-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-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 5207804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).