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

C12H13NO3S — CID 2778792

IUPACethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCOC(=O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)
InChIKeyRLTFSIFTPSJBLB-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.05
Rot. Bonds3

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

ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 2778792) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID2778792
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCOC(=O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)
InChIKeyRLTFSIFTPSJBLB-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 2778792) is ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CCOC(=O)CC1Sc2ccccc2NC1=O.
What is the InChIKey of ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is RLTFSIFTPSJBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15).
What are the key properties of ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 251.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 2778792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).