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

C16H16IN3O4S — CID 54715405

IUPAC4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide
SMILESCN1C(C(=O)Nc2cccc[n+]2C)=C(O)c2ccccc2S1(=O)=O.[I-]
InChIInChI=1S/C16H15N3O4S.HI/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);1H
InChIKeyBFDFCUAUALKVPM-UHFFFAOYSA-N
MW473.29 g/mol
LogP-1.99
Rot. Bonds2

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

4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide (PubChem CID 54715405) has the molecular formula C16H16IN3O4S and a molecular weight of 473.29 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 iodide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide
PubChem CID54715405
Molecular FormulaC16H16IN3O4S
Molecular Weight473.29 g/mol
Exact Mass472.99
IUPAC Name4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide
SMILESCN1C(C(=O)Nc2cccc[n+]2C)=C(O)c2ccccc2S1(=O)=O.[I-]
InChIInChI=1S/C16H15N3O4S.HI/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);1H
InChIKeyBFDFCUAUALKVPM-UHFFFAOYSA-N
XLogP-1.99
TPSA90.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Piroxicam
CID 54676228
Ampiroxicam
CID 2176
Droxicam
CID 65679
5'-Hydroxypiroxicam
CID 54676301
Piroxicam Cinnamate
CID 6436090
Piroxicam monohydrate
CID 54705052
4-hydroxy-2-methyl-N-(pyrimidin-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
CID 54695987
O-Methyl Piroxicam
CID 578698
1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
CID 135464356
3-(1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)-4-hydroxy-1-isopentyl-1,8-naphthyridin-2-one
CID 135494585
3-(1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)-1-(2-ethylbutyl)-4-hydroxy-1,8-naphthyridin-2-one
CID 135500123
1-benzyl-3-(1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
CID 135517454

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 iodide?
The IUPAC name of 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide (CID 54715405) is 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide.
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 iodide?
The canonical SMILES for 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide is CN1C(C(=O)Nc2cccc[n+]2C)=C(O)c2ccccc2S1(=O)=O.[I-].
What is the InChIKey of 4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide?
The InChIKey is BFDFCUAUALKVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S.HI/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);1H.
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 iodide?
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide iodide has a molecular weight of 473.29 g/mol, XLogP of -1.99, 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 iodide is sourced from PubChem (CID 54715405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).