N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide

C15H15N3O3S — CID 60510906

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)c3cccc[n+]3[O-])nc2C1
InChIInChI=1S/C15H15N3O3S/c1-15(2)7-9-12(11(19)8-15)22-14(16-9)17-13(20)10-5-3-4-6-18(10)21/h3-6H,7-8H2,1-2H3,(H,16,17,20)
InChIKeyQZPBDOKJMWNZTB-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.18
Rot. Bonds2

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60510906) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60510906
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)c3cccc[n+]3[O-])nc2C1
InChIInChI=1S/C15H15N3O3S/c1-15(2)7-9-12(11(19)8-15)22-14(16-9)17-13(20)10-5-3-4-6-18(10)21/h3-6H,7-8H2,1-2H3,(H,16,17,20)
InChIKeyQZPBDOKJMWNZTB-UHFFFAOYSA-N
XLogP2.18
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide with MolForge

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Related Compounds

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 855742
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7266998
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 55850540
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587211
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 154737728
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 4030943
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazole-2-carboxamide
CID 167772342
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 112833798
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 889800
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide
CID 71880135
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 94115507

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide (CID 60510906) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide is CC1(C)CC(=O)c2sc(NC(=O)c3cccc[n+]3[O-])nc2C1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is QZPBDOKJMWNZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-15(2)7-9-12(11(19)8-15)22-14(16-9)17-13(20)10-5-3-4-6-18(10)21/h3-6H,7-8H2,1-2H3,(H,16,17,20).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60510906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).