ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate

C24H22N2O5S — CID 50814743

IUPACethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC)cc1
InChIInChI=1S/C24H22N2O5S/c1-3-26-21-14-11-17(15-20(21)19-7-5-6-8-22(19)32(26,29)30)23(27)25-18-12-9-16(10-13-18)24(28)31-4-2/h5-15H,3-4H2,1-2H3,(H,25,27)
InChIKeyNOQYVALMMVBNNQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.31
Rot. Bonds5

About ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate

ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate (PubChem CID 50814743) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate
PubChem CID50814743
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Nameethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC)cc1
InChIInChI=1S/C24H22N2O5S/c1-3-26-21-14-11-17(15-20(21)19-7-5-6-8-22(19)32(26,29)30)23(27)25-18-12-9-16(10-13-18)24(28)31-4-2/h5-15H,3-4H2,1-2H3,(H,25,27)
InChIKeyNOQYVALMMVBNNQ-UHFFFAOYSA-N
XLogP4.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate with MolForge

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Related Compounds

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-(3-acetylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368488
6-ethyl-N-(2-methylphenyl)-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814575
ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592199
N-(2,4-dimethylpentan-3-yl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814633
5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814656
6-ethyl-N-[(4-methoxyphenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814614
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 95058673
ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592292
6-methyl-5,5-dioxo-N-(4-propan-2-ylphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368417
N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate (CID 50814743) is ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC)cc1.
What is the InChIKey of ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate?
The InChIKey is NOQYVALMMVBNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-3-26-21-14-11-17(15-20(21)19-7-5-6-8-22(19)32(26,29)30)23(27)25-18-12-9-16(10-13-18)24(28)31-4-2/h5-15H,3-4H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate?
ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate has a molecular weight of 450.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate is sourced from PubChem (CID 50814743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).