N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide

C15H13N3O4S — CID 24600028

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCOc1cc2nc(NC(=O)c3ccc[n+]([O-])c3)sc2cc1OC
InChIInChI=1S/C15H13N3O4S/c1-21-11-6-10-13(7-12(11)22-2)23-15(16-10)17-14(19)9-4-3-5-18(20)8-9/h3-8H,1-2H3,(H,16,17,19)
InChIKeyAOBPGHWDXGOENW-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.20
Rot. Bonds4

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 24600028) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID24600028
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCOc1cc2nc(NC(=O)c3ccc[n+]([O-])c3)sc2cc1OC
InChIInChI=1S/C15H13N3O4S/c1-21-11-6-10-13(7-12(11)22-2)23-15(16-10)17-14(19)9-4-3-5-18(20)8-9/h3-8H,1-2H3,(H,16,17,19)
InChIKeyAOBPGHWDXGOENW-UHFFFAOYSA-N
XLogP2.20
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 49035754
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7295315
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 7543008
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993377
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7543004
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 2996365
5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7244543
4-[benzyl(ethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41007497
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 43980532
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide (CID 24600028) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide is COc1cc2nc(NC(=O)c3ccc[n+]([O-])c3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is AOBPGHWDXGOENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-21-11-6-10-13(7-12(11)22-2)23-15(16-10)17-14(19)9-4-3-5-18(20)8-9/h3-8H,1-2H3,(H,16,17,19).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 24600028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).