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

C26H24N2O5S — CID 28592199

IUPACethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(CC)S2(=O)=O)cc1
InChIInChI=1S/C26H24N2O5S/c1-3-28-22-13-9-8-12-21(22)23(18-10-6-5-7-11-18)24(34(28,31)32)25(29)27-20-16-14-19(15-17-20)26(30)33-4-2/h5-17H,3-4H2,1-2H3,(H,27,29)
InChIKeyFVOHKHPLYJFXTK-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.43
Rot. Bonds6

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

ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate (PubChem CID 28592199) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
PubChem CID28592199
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Nameethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(CC)S2(=O)=O)cc1
InChIInChI=1S/C26H24N2O5S/c1-3-28-22-13-9-8-12-21(22)23(18-10-6-5-7-11-18)24(34(28,31)32)25(29)27-20-16-14-19(15-17-20)26(30)33-4-2/h5-17H,3-4H2,1-2H3,(H,27,29)
InChIKeyFVOHKHPLYJFXTK-UHFFFAOYSA-N
XLogP4.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592292
ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate
CID 50814743
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469
N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592310
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
6-chloro-1-ethyl-2,2-dioxo-4-phenyl-N-[(2R)-2-phenylpropyl]-2λ6,1-benzothiazine-3-carboxamide
CID 125064766
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592389

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate (CID 28592199) is ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(CC)S2(=O)=O)cc1.
What is the InChIKey of ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The InChIKey is FVOHKHPLYJFXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-3-28-22-13-9-8-12-21(22)23(18-10-6-5-7-11-18)24(34(28,31)32)25(29)27-20-16-14-19(15-17-20)26(30)33-4-2/h5-17H,3-4H2,1-2H3,(H,27,29).
What are the key properties of ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 28592199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).