N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

C26H24N2O4S — CID 28592290

IUPACN-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(OCC)cc2)S1(=O)=O
InChIInChI=1S/C26H24N2O4S/c1-3-18-28-23-13-9-8-12-22(23)24(19-10-6-5-7-11-19)25(33(28,30)31)26(29)27-20-14-16-21(17-15-20)32-4-2/h3,5-17H,1,4,18H2,2H3,(H,27,29)
InChIKeyYWNQJQFGYLJDLH-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.82
Rot. Bonds7

About N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592290) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592290
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC NameN-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(OCC)cc2)S1(=O)=O
InChIInChI=1S/C26H24N2O4S/c1-3-18-28-23-13-9-8-12-22(23)24(19-10-6-5-7-11-19)25(33(28,30)31)26(29)27-20-14-16-21(17-15-20)32-4-2/h3,5-17H,1,4,18H2,2H3,(H,27,29)
InChIKeyYWNQJQFGYLJDLH-UHFFFAOYSA-N
XLogP4.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592310
ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592292
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469
6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592572
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
N-(4-ethoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 45009165
3-anilino-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588017
1-(4-ethoxyphenyl)-3-phenyliminourea
CID 10730679
6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592389
N-(4-ethoxyphenyl)-6,7-dimethyl-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide
CID 50814716
N-(4-ethoxyphenyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 66497881
N-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dimethyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592637

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592290) is N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(OCC)cc2)S1(=O)=O.
What is the InChIKey of N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is YWNQJQFGYLJDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-3-18-28-23-13-9-8-12-22(23)24(19-10-6-5-7-11-19)25(33(28,30)31)26(29)27-20-14-16-21(17-15-20)32-4-2/h3,5-17H,1,4,18H2,2H3,(H,27,29).
What are the key properties of N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).