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

C13H8N4O3S — CID 693354

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1
InChIInChI=1S/C13H8N4O3S/c18-12(8-2-1-5-14-7-8)16-13-15-10-4-3-9(17(19)20)6-11(10)21-13/h1-7H,(H,15,16,18)
InChIKeyOKCIRKIMGXRDJV-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.85
Rot. Bonds3

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

N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (PubChem CID 693354) has the molecular formula C13H8N4O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
PubChem CID693354
Molecular FormulaC13H8N4O3S
Molecular Weight300.30 g/mol
Exact Mass300.03
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1
InChIInChI=1S/C13H8N4O3S/c18-12(8-2-1-5-14-7-8)16-13-15-10-4-3-9(17(19)20)6-11(10)21-13/h1-7H,(H,15,16,18)
InChIKeyOKCIRKIMGXRDJV-UHFFFAOYSA-N
XLogP2.85
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.85
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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Related Compounds

3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
N-[6-(ethylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
CID 1188159
4-nitro-2-(pyridine-3-carbonylamino)phenolate
CID 6946227
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (CID 693354) is N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is OKCIRKIMGXRDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3S/c18-12(8-2-1-5-14-7-8)16-13-15-10-4-3-9(17(19)20)6-11(10)21-13/h1-7H,(H,15,16,18).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 300.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 693354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).