methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate

C13H13NO4S — CID 92529269

IUPACmethyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)/C=C1/Nc2ccccc2S[C@H]1C(=O)OC
InChIInChI=1S/C13H13NO4S/c1-17-11(15)7-9-12(13(16)18-2)19-10-6-4-3-5-8(10)14-9/h3-7,12,14H,1-2H3/b9-7+/t12-/m1/s1
InChIKeyNWGYCRMBUOLTKI-YPUOHESYSA-N
MW279.32 g/mol
LogP1.80
Rot. Bonds2

About methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate

methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 92529269) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate
PubChem CID92529269
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)/C=C1/Nc2ccccc2S[C@H]1C(=O)OC
InChIInChI=1S/C13H13NO4S/c1-17-11(15)7-9-12(13(16)18-2)19-10-6-4-3-5-8(10)14-9/h3-7,12,14H,1-2H3/b9-7+/t12-/m1/s1
InChIKeyNWGYCRMBUOLTKI-YPUOHESYSA-N
XLogP1.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 8564769
methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate
CID 166446198
methyl 1,3-benzodithiole-2-carboxylate
CID 11020212
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone
CID 166446200
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
methyl (2Z)-2-(3,4-dihydro-1H-quinolin-2-ylidene)acetate
CID 11063517
(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone
CID 166446202
ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
CID 11066499
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908
methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
N-(2-methoxyphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164538

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate (CID 92529269) is methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate is COC(=O)/C=C1/Nc2ccccc2S[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is NWGYCRMBUOLTKI-YPUOHESYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-17-11(15)7-9-12(13(16)18-2)19-10-6-4-3-5-8(10)14-9/h3-7,12,14H,1-2H3/b9-7+/t12-/m1/s1.
What are the key properties of methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate?
methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 92529269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).