methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate

C17H14ClNO5S — CID 91386292

IUPACmethyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1c1cccc(Cl)c1C
InChIInChI=1S/C17H14ClNO5S/c1-10-12(18)7-5-8-13(10)19-15(17(21)24-2)16(20)11-6-3-4-9-14(11)25(19,22)23/h3-9,15H,1-2H3
InChIKeyHWMXBBGZKBJKOG-UHFFFAOYSA-N
MW379.82 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate

methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 91386292) has the molecular formula C17H14ClNO5S and a molecular weight of 379.82 g/mol. Its IUPAC name is methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
PubChem CID91386292
Molecular FormulaC17H14ClNO5S
Molecular Weight379.82 g/mol
Exact Mass379.03
IUPAC Namemethyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1c1cccc(Cl)c1C
InChIInChI=1S/C17H14ClNO5S/c1-10-12(18)7-5-8-13(10)19-15(17(21)24-2)16(20)11-6-3-4-9-14(11)25(19,22)23/h3-9,15H,1-2H3
InChIKeyHWMXBBGZKBJKOG-UHFFFAOYSA-N
XLogP2.58
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate
CID 91536395
2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide
CID 43835495
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 123512616
N-(3-chloro-2-methylphenyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368448
methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
CID 57051435
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
CID 12888522
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
CID 90821398
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579383
1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592833
4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid
CID 59613865
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate (CID 91386292) is methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1c1cccc(Cl)c1C.
What is the InChIKey of methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is HWMXBBGZKBJKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5S/c1-10-12(18)7-5-8-13(10)19-15(17(21)24-2)16(20)11-6-3-4-9-14(11)25(19,22)23/h3-9,15H,1-2H3.
What are the key properties of methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate?
methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 379.82 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 91386292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).