ethyl 2H-1,4-benzothiazine-3-carboxylate

C11H11NO2S — CID 141386106

IUPACethyl 2H-1,4-benzothiazine-3-carboxylate
SMILESCCOC(=O)C1=Nc2ccccc2SC1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9/h3-6H,2,7H2,1H3
InChIKeySGXYYQZHWRTUJR-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.43
Rot. Bonds2

About ethyl 2H-1,4-benzothiazine-3-carboxylate

ethyl 2H-1,4-benzothiazine-3-carboxylate (PubChem CID 141386106) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 2H-1,4-benzothiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2H-1,4-benzothiazine-3-carboxylate
PubChem CID141386106
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 2H-1,4-benzothiazine-3-carboxylate
SMILESCCOC(=O)C1=Nc2ccccc2SC1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9/h3-6H,2,7H2,1H3
InChIKeySGXYYQZHWRTUJR-UHFFFAOYSA-N
XLogP2.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2H-1,4-benzothiazine-3-carboxylate?
The IUPAC name of ethyl 2H-1,4-benzothiazine-3-carboxylate (CID 141386106) is ethyl 2H-1,4-benzothiazine-3-carboxylate.
What is the SMILES notation for ethyl 2H-1,4-benzothiazine-3-carboxylate?
The canonical SMILES for ethyl 2H-1,4-benzothiazine-3-carboxylate is CCOC(=O)C1=Nc2ccccc2SC1.
What is the InChIKey of ethyl 2H-1,4-benzothiazine-3-carboxylate?
The InChIKey is SGXYYQZHWRTUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2H-1,4-benzothiazine-3-carboxylate?
ethyl 2H-1,4-benzothiazine-3-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-1,4-benzothiazine-3-carboxylate is sourced from PubChem (CID 141386106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).