4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C16H16N3O4S+ — CID 54715406

IUPAC4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cccc[n+]2C)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H15N3O4S/c1-18-10-6-5-9-13(18)17-16(21)14-15(20)11-7-3-4-8-12(11)24(22,23)19(14)2/h3-10H,1-2H3,(H,20,21)/p+1
InChIKeyZGAOGEWXGOUSKB-UHFFFAOYSA-O
MW346.39 g/mol
LogP1.01
Rot. Bonds2

About 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54715406) has the molecular formula C16H16N3O4S+ and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54715406
Molecular FormulaC16H16N3O4S+
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cccc[n+]2C)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H15N3O4S/c1-18-10-6-5-9-13(18)17-16(21)14-15(20)11-7-3-4-8-12(11)24(22,23)19(14)2/h3-10H,1-2H3,(H,20,21)/p+1
InChIKeyZGAOGEWXGOUSKB-UHFFFAOYSA-O
XLogP1.01
TPSA90.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
N-(furan-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154119807
N-(3-chlorophenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 141335052
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
N-(6-chloro-2-pyridinyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54720115
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54679479
2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
CID 131708840
N-(4-deuterio-5-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 89059949
N-[5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 59330713
N-(6-amino-7H-purin-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154351281
4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154507393
4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 70411147

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 54715406) is 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CN1C(C(=O)Nc2cccc[n+]2C)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is ZGAOGEWXGOUSKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N3O4S/c1-18-10-6-5-9-13(18)17-16(21)14-15(20)11-7-3-4-8-12(11)24(22,23)19(14)2/h3-10H,1-2H3,(H,20,21)/p+1.
What are the key properties of 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54715406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).