[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate

C24H19N3O5S — CID 6436090

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IUPAC[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate
SMILESCN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C/c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+
InChIKeyGPUVGQIASQNZET-CCEZHUSRSA-N
MW461.50 g/mol
LogP3.28
Rot. Bonds5

About [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate

[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 6436090) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID6436090
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate
SMILESCN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C/c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+
InChIKeyGPUVGQIASQNZET-CCEZHUSRSA-N
XLogP3.28
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Piroxicam
CID 54676228
Ampiroxicam
CID 2176
Droxicam
CID 65679
Piroxicam monohydrate
CID 54705052
O-Methyl Piroxicam
CID 578698
Benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 52938293
4-Isopropoxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-Dioxide
CID 21595355
Desmethyl piroxicam
CID 54719424
2-benzyl-4-hydroxy-N-(pyrimidin-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
CID 54683803
4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-naphtho[2,1-e]-1,2-thiazine-3-carboxamide-1,1-dioxide
CID 54695938
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide iodide
CID 54715405
N-(6-methyl-2-pyridyl)-4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
CID 54697125

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate (CID 6436090) is [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate is CN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C/c2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is GPUVGQIASQNZET-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+.
What are the key properties of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate?
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 461.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6436090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).