methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate

C22H16Cl2N2O5S — CID 28592053

IUPACmethyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H16Cl2N2O5S/c1-31-22(28)13-6-8-17(24)18(10-13)25-21(27)12-26-19-9-7-14(23)11-16(19)15-4-2-3-5-20(15)32(26,29)30/h2-11H,12H2,1H3,(H,25,27)
InChIKeyUSOZARPXCJOCPF-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.59
Rot. Bonds4

About methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate (PubChem CID 28592053) has the molecular formula C22H16Cl2N2O5S and a molecular weight of 491.35 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
PubChem CID28592053
Molecular FormulaC22H16Cl2N2O5S
Molecular Weight491.35 g/mol
Exact Mass490.02
IUPAC Namemethyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H16Cl2N2O5S/c1-31-22(28)13-6-8-17(24)18(10-13)25-21(27)12-26-19-9-7-14(23)11-16(19)15-4-2-3-5-20(15)32(26,29)30/h2-11H,12H2,1H3,(H,25,27)
InChIKeyUSOZARPXCJOCPF-UHFFFAOYSA-N
XLogP4.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

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-phenylsulfanylphenyl)acetamide
CID 28592043
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 28592014
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 50746355
methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297819
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 28592038
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 43882946
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882953
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882981
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43882888

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate (CID 28592053) is methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate?
The InChIKey is USOZARPXCJOCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O5S/c1-31-22(28)13-6-8-17(24)18(10-13)25-21(27)12-26-19-9-7-14(23)11-16(19)15-4-2-3-5-20(15)32(26,29)30/h2-11H,12H2,1H3,(H,25,27).
What are the key properties of methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate has a molecular weight of 491.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate is sourced from PubChem (CID 28592053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).