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

C19H14N2O6S — CID 13290575

IUPAC2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2coc3ccccc3c2=O)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H14N2O6S/c1-21-16(18(23)12-7-3-5-9-15(12)28(21,25)26)19(24)20-13-10-27-14-8-4-2-6-11(14)17(13)22/h2-10,16H,1H3,(H,20,24)
InChIKeyHQIPBOLXJVYBNB-UHFFFAOYSA-N
MW398.40 g/mol
LogP1.62
Rot. Bonds2

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

2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide (PubChem CID 13290575) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
PubChem CID13290575
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2coc3ccccc3c2=O)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H14N2O6S/c1-21-16(18(23)12-7-3-5-9-15(12)28(21,25)26)19(24)20-13-10-27-14-8-4-2-6-11(14)17(13)22/h2-10,16H,1H3,(H,20,24)
InChIKeyHQIPBOLXJVYBNB-UHFFFAOYSA-N
XLogP1.62
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide (CID 13290575) is 2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide is CN1C(C(=O)Nc2coc3ccccc3c2=O)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide?
The InChIKey is HQIPBOLXJVYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6S/c1-21-16(18(23)12-7-3-5-9-15(12)28(21,25)26)19(24)20-13-10-27-14-8-4-2-6-11(14)17(13)22/h2-10,16H,1H3,(H,20,24).
What are the key properties of 2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide?
2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 13290575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).