N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

C28H28N2O3S — CID 28592315

IUPACN-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2c(CC)cccc2CC)S1(=O)=O
InChIInChI=1S/C28H28N2O3S/c1-4-19-30-24-18-11-10-17-23(24)25(22-13-8-7-9-14-22)27(34(30,32)33)28(31)29-26-20(5-2)15-12-16-21(26)6-3/h4,7-18H,1,5-6,19H2,2-3H3,(H,29,31)
InChIKeyYVOIFCCMXIWAHK-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.55
Rot. Bonds7

About N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592315) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592315
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC NameN-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2c(CC)cccc2CC)S1(=O)=O
InChIInChI=1S/C28H28N2O3S/c1-4-19-30-24-18-11-10-17-23(24)25(22-13-8-7-9-14-22)27(34(30,32)33)28(31)29-26-20(5-2)15-12-16-21(26)6-3/h4,7-18H,1,5-6,19H2,2-3H3,(H,29,31)
InChIKeyYVOIFCCMXIWAHK-UHFFFAOYSA-N
XLogP5.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.55
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

N-(3-acetylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592321
N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592292
2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592310
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
N-(3-acetylphenyl)-6-chloro-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592580
6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592539
(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592249
N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592245
N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592242
N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592315) is N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2c(CC)cccc2CC)S1(=O)=O.
What is the InChIKey of N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is YVOIFCCMXIWAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-4-19-30-24-18-11-10-17-23(24)25(22-13-8-7-9-14-22)27(34(30,32)33)28(31)29-26-20(5-2)15-12-16-21(26)6-3/h4,7-18H,1,5-6,19H2,2-3H3,(H,29,31).
What are the key properties of N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).