[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate

C21H16N4O5S — CID 44621716

IUPAC[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate
SMILESCN1C(C(=O)Nc2ccccn2)=C(OC(=O)c2cccnc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H16N4O5S/c1-25-18(20(26)24-17-10-4-5-12-23-17)19(30-21(27)14-7-6-11-22-13-14)15-8-2-3-9-16(15)31(25,28)29/h2-13H,1H3,(H,23,24,26)
InChIKeyOPALWRVIHCFRTE-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.28
Rot. Bonds4

About [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate

[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate (PubChem CID 44621716) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate
PubChem CID44621716
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate
SMILESCN1C(C(=O)Nc2ccccn2)=C(OC(=O)c2cccnc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H16N4O5S/c1-25-18(20(26)24-17-10-4-5-12-23-17)19(30-21(27)14-7-6-11-22-13-14)15-8-2-3-9-16(15)31(25,28)29/h2-13H,1H3,(H,23,24,26)
InChIKeyOPALWRVIHCFRTE-UHFFFAOYSA-N
XLogP2.28
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate?
The IUPAC name of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate (CID 44621716) is [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate is CN1C(C(=O)Nc2ccccn2)=C(OC(=O)c2cccnc2)c2ccccc2S1(=O)=O.
What is the InChIKey of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate?
The InChIKey is OPALWRVIHCFRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-25-18(20(26)24-17-10-4-5-12-23-17)19(30-21(27)14-7-6-11-22-13-14)15-8-2-3-9-16(15)31(25,28)29/h2-13H,1H3,(H,23,24,26).
What are the key properties of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate?
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 44621716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).