(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium

C15H14N3O4S+ — CID 173460292

IUPAC(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
SMILESCN1C(C(=O)[NH2+]c2ccccn2)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)/p+1
InChIKeyMNSCVRXKDINXEY-UHFFFAOYSA-O
MW332.36 g/mol
LogP-0.31
Rot. Bonds2

About (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium

(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium (PubChem CID 173460292) has the molecular formula C15H14N3O4S+ and a molecular weight of 332.36 g/mol. Its IUPAC name is (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium.

Molecular Properties

Compound Name(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
PubChem CID173460292
Molecular FormulaC15H14N3O4S+
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
SMILESCN1C(C(=O)[NH2+]c2ccccn2)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)/p+1
InChIKeyMNSCVRXKDINXEY-UHFFFAOYSA-O
XLogP-0.31
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.31
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium?
The IUPAC name of (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium (CID 173460292) is (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium.
What is the SMILES notation for (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium?
The canonical SMILES for (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium is CN1C(C(=O)[NH2+]c2ccccn2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium?
The InChIKey is MNSCVRXKDINXEY-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium?
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium has a molecular weight of 332.36 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium is sourced from PubChem (CID 173460292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).