methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

C18H17NO4S — CID 53094563

IUPACmethyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2cccc(C)c2C)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H17NO4S/c1-12-7-6-9-14(13(12)2)19-11-17(18(20)23-3)24(21,22)16-10-5-4-8-15(16)19/h4-11H,1-3H3
InChIKeyXZKWKZWXEFMXNF-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.24
Rot. Bonds2

About methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 53094563) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
PubChem CID53094563
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namemethyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2cccc(C)c2C)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H17NO4S/c1-12-7-6-9-14(13(12)2)19-11-17(18(20)23-3)24(21,22)16-10-5-4-8-15(16)19/h4-11H,1-3H3
InChIKeyXZKWKZWXEFMXNF-UHFFFAOYSA-N
XLogP3.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094583
methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
CID 53094591
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53009398
[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297010
(4-methylphenyl)-[4-(3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296965
methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70248884
methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
CID 50927970
[4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone
CID 46296991
methyl 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765078
4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46296986
ethane;methane;methyl 2-methylbenzoate
CID 168902289

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (CID 53094563) is methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2cccc(C)c2C)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is XZKWKZWXEFMXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12-7-6-9-14(13(12)2)19-11-17(18(20)23-3)24(21,22)16-10-5-4-8-15(16)19/h4-11H,1-3H3.
What are the key properties of methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 53094563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).