[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C20H20N2O4S — CID 51442882

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
InChIInChI=1S/C20H20N2O4S/c1-11-5-4-6-12(2)18(11)22-17(23)10-26-20(25)14-7-8-16-15(9-14)21-19(24)13(3)27-16/h4-9,13H,10H2,1-3H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyRCQHMEUZNZHXAN-CYBMUJFWSA-N
MW384.46 g/mol
LogP3.53
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 51442882) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID51442882
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
InChIInChI=1S/C20H20N2O4S/c1-11-5-4-6-12(2)18(11)22-17(23)10-26-20(25)14-7-8-16-15(9-14)21-19(24)13(3)27-16/h4-9,13H,10H2,1-3H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyRCQHMEUZNZHXAN-CYBMUJFWSA-N
XLogP3.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793108
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442382
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
(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-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16556306
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 24656018
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 51442882) is [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is RCQHMEUZNZHXAN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-11-5-4-6-12(2)18(11)22-17(23)10-26-20(25)14-7-8-16-15(9-14)21-19(24)13(3)27-16/h4-9,13H,10H2,1-3H3,(H,21,24)(H,22,23)/t13-/m1/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 51442882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).