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

C25H22N2O5S — CID 28592107

IUPACethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O
InChIInChI=1S/C25H22N2O5S/c1-3-32-25(29)18-13-7-9-15-20(18)26-24(28)23-22(17-11-5-4-6-12-17)19-14-8-10-16-21(19)27(2)33(23,30)31/h4-16H,3H2,1-2H3,(H,26,28)
InChIKeyGKZHOMGBZVPTRI-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.04
Rot. Bonds5

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

ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate (PubChem CID 28592107) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
PubChem CID28592107
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Nameethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O
InChIInChI=1S/C25H22N2O5S/c1-3-32-25(29)18-13-7-9-15-20(18)26-24(28)23-22(17-11-5-4-6-12-17)19-14-8-10-16-21(19)27(2)33(23,30)31/h4-16H,3H2,1-2H3,(H,26,28)
InChIKeyGKZHOMGBZVPTRI-UHFFFAOYSA-N
XLogP4.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592735
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 43883014
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
ethyl 2-[(2-oxo-4-phenyl-1H-pyridine-3-carbonyl)amino]benzoate
CID 110651274
ethyl 2-[(1-methyl-6-oxopyridine-3-carbonyl)amino]benzoate
CID 110693143
ethyl 2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzoate
CID 6467478
2,2-dioxo-N-(2-phenoxyphenyl)-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592330
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate (CID 28592107) is ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O.
What is the InChIKey of ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The InChIKey is GKZHOMGBZVPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-3-32-25(29)18-13-7-9-15-20(18)26-24(28)23-22(17-11-5-4-6-12-17)19-14-8-10-16-21(19)27(2)33(23,30)31/h4-16H,3H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate has a molecular weight of 462.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 28592107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).