(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide

C15H13N3O4S — CID 6560134

IUPAC(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,13H,1H3,(H,16,17,20)/t13-/m0/s1
InChIKeyMNSCVRXKDINXEY-ZDUSSCGKSA-N
MW331.35 g/mol
LogP0.91
Rot. Bonds2

About (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide

(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide (PubChem CID 6560134) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
PubChem CID6560134
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,13H,1H3,(H,16,17,20)/t13-/m0/s1
InChIKeyMNSCVRXKDINXEY-ZDUSSCGKSA-N
XLogP0.91
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 91045461
2-methyl-4-oxo-N-pyridin-2-yl-3H-1,2-benzothiazine-3-carboxamide
CID 54150909
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 13290575
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide
CID 7582851
(3S,4R)-2-methyl-1-oxo-3-phenyl-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51718468
N-(6-chloropyrazin-2-yl)-2,6-dimethyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 54382917
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
CID 12802650
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide?
The IUPAC name of (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide (CID 6560134) is (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide?
The canonical SMILES for (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide is CN1[C@H](C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide?
The InChIKey is MNSCVRXKDINXEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,13H,1H3,(H,16,17,20)/t13-/m0/s1.
What are the key properties of (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide?
(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 6560134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).