ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C12H13NO4S — CID 69004783

IUPACethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCOC(=O)C(O)C1Sc2ccccc2NC1=O
InChIInChI=1S/C12H13NO4S/c1-2-17-12(16)9(14)10-11(15)13-7-5-3-4-6-8(7)18-10/h3-6,9-10,14H,2H2,1H3,(H,13,15)
InChIKeyBNBUJUQOVSLDJF-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.02
Rot. Bonds3

About ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 69004783) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID69004783
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Nameethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCOC(=O)C(O)C1Sc2ccccc2NC1=O
InChIInChI=1S/C12H13NO4S/c1-2-17-12(16)9(14)10-11(15)13-7-5-3-4-6-8(7)18-10/h3-6,9-10,14H,2H2,1H3,(H,13,15)
InChIKeyBNBUJUQOVSLDJF-UHFFFAOYSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
CID 78429784
ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
CID 10314786
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908
ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
CID 11066499
2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
N-(2-ethyl-6-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164529
diethyl 2-(2-oxo-1,3-dihydroindol-3-yl)propanedioate
CID 11460508
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
[(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 51686629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 69004783) is ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CCOC(=O)C(O)C1Sc2ccccc2NC1=O.
What is the InChIKey of ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is BNBUJUQOVSLDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-17-12(16)9(14)10-11(15)13-7-5-3-4-6-8(7)18-10/h3-6,9-10,14H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 267.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 69004783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).