methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate

C11H11NO3S — CID 647307

IUPACmethyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate
SMILESCOC(=O)CC1Nc2ccccc2SC1=O
InChIInChI=1S/C11H11NO3S/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5,8,12H,6H2,1H3
InChIKeyPAEFXQBNXDGIGO-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.66
Rot. Bonds2

About methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate

methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate (PubChem CID 647307) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate
PubChem CID647307
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Namemethyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate
SMILESCOC(=O)CC1Nc2ccccc2SC1=O
InChIInChI=1S/C11H11NO3S/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5,8,12H,6H2,1H3
InChIKeyPAEFXQBNXDGIGO-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate?
The IUPAC name of methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate (CID 647307) is methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate?
The canonical SMILES for methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate is COC(=O)CC1Nc2ccccc2SC1=O.
What is the InChIKey of methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate?
The InChIKey is PAEFXQBNXDGIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5,8,12H,6H2,1H3.
What are the key properties of methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate?
methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate has a molecular weight of 237.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetate is sourced from PubChem (CID 647307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).