methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate

C20H20N2O6S — CID 26176710

IUPACmethyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
InChIInChI=1S/C20H20N2O6S/c1-10-18(23)22-14-7-11(5-6-17(14)29-10)19(24)21-13-9-16(27-3)15(26-2)8-12(13)20(25)28-4/h5-10H,1-4H3,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyCRXXCVJXUKRFRF-JTQLQIEISA-N
MW416.46 g/mol
LogP3.18
Rot. Bonds5

About methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate

methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate (PubChem CID 26176710) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
PubChem CID26176710
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
InChIInChI=1S/C20H20N2O6S/c1-10-18(23)22-14-7-11(5-6-17(14)29-10)19(24)21-13-9-16(27-3)15(26-2)8-12(13)20(25)28-4/h5-10H,1-4H3,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyCRXXCVJXUKRFRF-JTQLQIEISA-N
XLogP3.18
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-(2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41176183
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
(2S)-N-(2,3-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41013265
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid
CID 122136455
N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51159289
2-methyl-3-oxo-N-(2-propan-2-ylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 16618740
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
methyl 2-[(3-fluoro-4-methoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 27845329
methyl 2-[(3,4-difluorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 17428347

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate (CID 26176710) is methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2.
What is the InChIKey of methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate?
The InChIKey is CRXXCVJXUKRFRF-JTQLQIEISA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-10-18(23)22-14-7-11(5-6-17(14)29-10)19(24)21-13-9-16(27-3)15(26-2)8-12(13)20(25)28-4/h5-10H,1-4H3,(H,21,24)(H,22,23)/t10-/m0/s1.
What are the key properties of methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate?
methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate has a molecular weight of 416.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 26176710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).