ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate

C27H24N2O5S — CID 28592292

IUPACethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(C(=O)OCC)cc2)S1(=O)=O
InChIInChI=1S/C27H24N2O5S/c1-3-18-29-23-13-9-8-12-22(23)24(19-10-6-5-7-11-19)25(35(29,32)33)26(30)28-21-16-14-20(15-17-21)27(31)34-4-2/h3,5-17H,1,4,18H2,2H3,(H,28,30)
InChIKeyTXYGNYOHMDLPBS-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.60
Rot. Bonds7

About ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate

ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate (PubChem CID 28592292) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
PubChem CID28592292
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Nameethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(C(=O)OCC)cc2)S1(=O)=O
InChIInChI=1S/C27H24N2O5S/c1-3-18-29-23-13-9-8-12-22(23)24(19-10-6-5-7-11-19)25(35(29,32)33)26(30)28-21-16-14-20(15-17-21)27(31)34-4-2/h3,5-17H,1,4,18H2,2H3,(H,28,30)
InChIKeyTXYGNYOHMDLPBS-UHFFFAOYSA-N
XLogP4.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592199
N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592310
N-(3-acetylphenyl)-6-chloro-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592580
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592539
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate
CID 50814743
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592572
(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592249
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate (CID 28592292) is ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate is C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(C(=O)OCC)cc2)S1(=O)=O.
What is the InChIKey of ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The InChIKey is TXYGNYOHMDLPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-3-18-29-23-13-9-8-12-22(23)24(19-10-6-5-7-11-19)25(35(29,32)33)26(30)28-21-16-14-20(15-17-21)27(31)34-4-2/h3,5-17H,1,4,18H2,2H3,(H,28,30).
What are the key properties of ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate has a molecular weight of 488.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 28592292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).