methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

C24H18Cl2N2O5S — CID 46297819

IUPACmethyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H18Cl2N2O5S/c1-33-24(30)23-22(15-7-3-2-4-8-15)17-13-16(25)11-12-20(17)34(31,32)28(23)14-21(29)27-19-10-6-5-9-18(19)26/h2-13H,14H2,1H3,(H,27,29)
InChIKeyHKAYAAAQGDDRFZ-UHFFFAOYSA-N
MW517.39 g/mol
LogP4.57
Rot. Bonds5

About methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 46297819) has the molecular formula C24H18Cl2N2O5S and a molecular weight of 517.39 g/mol. Its IUPAC name is methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
PubChem CID46297819
Molecular FormulaC24H18Cl2N2O5S
Molecular Weight517.39 g/mol
Exact Mass516.03
IUPAC Namemethyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H18Cl2N2O5S/c1-33-24(30)23-22(15-7-3-2-4-8-15)17-13-16(25)11-12-20(17)34(31,32)28(23)14-21(29)27-19-10-6-5-9-18(19)26/h2-13H,14H2,1H3,(H,27,29)
InChIKeyHKAYAAAQGDDRFZ-UHFFFAOYSA-N
XLogP4.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate with MolForge

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Related Compounds

methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297805
methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297775
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297792
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
N-(2-chlorophenyl)-2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetamide
CID 50790878
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 28592043
methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
N-(2-chlorophenyl)-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993326
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 29162746
N-(4-chloro-2-methylphenyl)-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591715
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 28592014

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (CID 46297819) is methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1ccccc1Cl.
What is the InChIKey of methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is HKAYAAAQGDDRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O5S/c1-33-24(30)23-22(15-7-3-2-4-8-15)17-13-16(25)11-12-20(17)34(31,32)28(23)14-21(29)27-19-10-6-5-9-18(19)26/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 517.39 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 46297819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).