methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

C17H15NO4S — CID 70248884

IUPACmethyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2S(=O)(=O)N1c1ccccc1C
InChIInChI=1S/C17H15NO4S/c1-12-7-3-5-9-14(12)18-15(17(19)22-2)11-13-8-4-6-10-16(13)23(18,20)21/h3-11H,1-2H3
InChIKeyINYHTCYQVMIMIG-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.72
Rot. Bonds2

About methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 70248884) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
PubChem CID70248884
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Namemethyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2S(=O)(=O)N1c1ccccc1C
InChIInChI=1S/C17H15NO4S/c1-12-7-3-5-9-14(12)18-15(17(19)22-2)11-13-8-4-6-10-16(13)23(18,20)21/h3-11H,1-2H3
InChIKeyINYHTCYQVMIMIG-UHFFFAOYSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
CID 12888522
methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094563
methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115071915
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
dimethyl 3-benzoxepine-2,4-dicarboxylate
CID 621323
4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid
CID 12044977
N-[(2-chlorophenyl)methyl]-2-[2-(2-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589367
2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
CID 22588578
2-[2-(5-chloro-2-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 154831423
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111065
N-(4-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3155501

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (CID 70248884) is methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=Cc2ccccc2S(=O)(=O)N1c1ccccc1C.
What is the InChIKey of methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is INYHTCYQVMIMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-12-7-3-5-9-14(12)18-15(17(19)22-2)11-13-8-4-6-10-16(13)23(18,20)21/h3-11H,1-2H3.
What are the key properties of methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 70248884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).