methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate

C19H17NO8S — CID 57051435

IUPACmethyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C19H17NO8S/c1-25-13-7-11(8-14-18(13)28-10-27-14)9-20-16(19(22)26-2)17(21)12-5-3-4-6-15(12)29(20,23)24/h3-8,16H,9-10H2,1-2H3
InChIKeyASPSWPXKCBWFGE-UHFFFAOYSA-N
MW419.41 g/mol
LogP1.35
Rot. Bonds4

About methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate

methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 57051435) has the molecular formula C19H17NO8S and a molecular weight of 419.41 g/mol. Its IUPAC name is methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
PubChem CID57051435
Molecular FormulaC19H17NO8S
Molecular Weight419.41 g/mol
Exact Mass419.07
IUPAC Namemethyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C19H17NO8S/c1-25-13-7-11(8-14-18(13)28-10-27-14)9-20-16(19(22)26-2)17(21)12-5-3-4-6-15(12)29(20,23)24/h3-8,16H,9-10H2,1-2H3
InChIKeyASPSWPXKCBWFGE-UHFFFAOYSA-N
XLogP1.35
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 163127971
1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 146683261
1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 139586352
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate
CID 12017868
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
(E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 166633795
methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate
CID 91536395
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(4-pyrazol-1-ylphenyl)piperidine-2-carboxamide
CID 45169050
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70058938
methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate
CID 70058022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate (CID 57051435) is methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1Cc1cc(OC)c2c(c1)OCO2.
What is the InChIKey of methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is ASPSWPXKCBWFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO8S/c1-25-13-7-11(8-14-18(13)28-10-27-14)9-20-16(19(22)26-2)17(21)12-5-3-4-6-15(12)29(20,23)24/h3-8,16H,9-10H2,1-2H3.
What are the key properties of methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate?
methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 419.41 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 57051435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).