5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide

C25H24N2O3S — CID 50814656

IUPAC5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
SMILESC=CCN1c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H24N2O3S/c1-4-15-27-23-14-11-19(25(28)26-20-12-9-18(10-13-20)17(2)3)16-22(23)21-7-5-6-8-24(21)31(27,29)30/h4-14,16-17H,1,15H2,2-3H3,(H,26,28)
InChIKeyRVCWKUFVEABQDS-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.42
Rot. Bonds5

About 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide

5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide (PubChem CID 50814656) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide.

Molecular Properties

Compound Name5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
PubChem CID50814656
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
SMILESC=CCN1c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H24N2O3S/c1-4-15-27-23-14-11-19(25(28)26-20-12-9-18(10-13-20)17(2)3)16-22(23)21-7-5-6-8-24(21)31(27,29)30/h4-14,16-17H,1,15H2,2-3H3,(H,26,28)
InChIKeyRVCWKUFVEABQDS-UHFFFAOYSA-N
XLogP5.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5,5-dioxo-N-(4-propan-2-ylphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368417
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814747
N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618
6-ethyl-5,5-dioxo-N-(4-propan-2-yloxyphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 50814654
ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate
CID 50814743
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
N-(3-acetylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200882
N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200846
N-(2,4-dimethylpentan-3-yl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814633
6-ethyl-N-(2-methylphenyl)-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814575
N-(4-methoxyphenyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368424

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The IUPAC name of 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide (CID 50814656) is 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide.
What is the SMILES notation for 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The canonical SMILES for 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide is C=CCN1c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The InChIKey is RVCWKUFVEABQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-4-15-27-23-14-11-19(25(28)26-20-12-9-18(10-13-20)17(2)3)16-22(23)21-7-5-6-8-24(21)31(27,29)30/h4-14,16-17H,1,15H2,2-3H3,(H,26,28).
What are the key properties of 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide is sourced from PubChem (CID 50814656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).