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

C23H19NO6S — CID 91536395

IUPACmethyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1c1ccccc1OCc1ccccc1
InChIInChI=1S/C23H19NO6S/c1-29-23(26)21-22(25)17-11-5-8-14-20(17)31(27,28)24(21)18-12-6-7-13-19(18)30-15-16-9-3-2-4-10-16/h2-14,21H,15H2,1H3
InChIKeyLFFMBELXMSFSQD-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.20
Rot. Bonds5

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

methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 91536395) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate
PubChem CID91536395
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Namemethyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1c1ccccc1OCc1ccccc1
InChIInChI=1S/C23H19NO6S/c1-29-23(26)21-22(25)17-11-5-8-14-20(17)31(27,28)24(21)18-12-6-7-13-19(18)30-15-16-9-3-2-4-10-16/h2-14,21H,15H2,1H3
InChIKeyLFFMBELXMSFSQD-UHFFFAOYSA-N
XLogP3.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
CID 91386292
2-methyl-1,1-dioxo-4-phenylmethoxy-1λ6,2-benzothiazine-3-carboxamide
CID 141053314
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one
CID 71625541
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990
1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 6560134
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
2-ethyl-4-(2-phenylmethoxyphenyl)benzoic acid
CID 155988744
2-methyl-2-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanoic acid
CID 82143396
6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one
CID 130287184

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate (CID 91536395) is methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1c1ccccc1OCc1ccccc1.
What is the InChIKey of methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is LFFMBELXMSFSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c1-29-23(26)21-22(25)17-11-5-8-14-20(17)31(27,28)24(21)18-12-6-7-13-19(18)30-15-16-9-3-2-4-10-16/h2-14,21H,15H2,1H3.
What are the key properties of methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate?
methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 91536395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).