N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide

C23H18N2O5S — CID 50814747

IUPACN-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
SMILESC=CCN1c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C23H18N2O5S/c1-2-11-25-19-9-7-15(12-18(19)17-5-3-4-6-22(17)31(25,27)28)23(26)24-16-8-10-20-21(13-16)30-14-29-20/h2-10,12-13H,1,11,14H2,(H,24,26)
InChIKeyUFBJEGAFTKVZDW-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.03
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide

N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide (PubChem CID 50814747) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
PubChem CID50814747
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
SMILESC=CCN1c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C23H18N2O5S/c1-2-11-25-19-9-7-15(12-18(19)17-5-3-4-6-22(17)31(25,27)28)23(26)24-16-8-10-20-21(13-16)30-14-29-20/h2-10,12-13H,1,11,14H2,(H,24,26)
InChIKeyUFBJEGAFTKVZDW-UHFFFAOYSA-N
XLogP4.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814656
N-(3-acetylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368488
N-(3,4-dimethylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814649
6-ethyl-5,5-dioxo-N-(4-propan-2-yloxyphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 50814654
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 18777752
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
6-methyl-5,5-dioxo-N-(4-propan-2-ylphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368417
N-(4-methoxyphenyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368424
N-(1,3-benzodioxol-5-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258065
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide
CID 40886780

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide (CID 50814747) is N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide is C=CCN1c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The InChIKey is UFBJEGAFTKVZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-2-11-25-19-9-7-15(12-18(19)17-5-3-4-6-22(17)31(25,27)28)23(26)24-16-8-10-20-21(13-16)30-14-29-20/h2-10,12-13H,1,11,14H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide is sourced from PubChem (CID 50814747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).