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

C11H11NO2S — CID 6625404

IUPACethyl 4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=CNc2ccccc2S1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10/h3-7,12H,2H2,1H3
InChIKeyYMMRXJDVGIZINX-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.61
Rot. Bonds2

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

ethyl 4H-1,4-benzothiazine-2-carboxylate (PubChem CID 6625404) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4H-1,4-benzothiazine-2-carboxylate
PubChem CID6625404
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=CNc2ccccc2S1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10/h3-7,12H,2H2,1H3
InChIKeyYMMRXJDVGIZINX-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 4H-1,4-benzothiazine-2-carboxylate (CID 6625404) is ethyl 4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1=CNc2ccccc2S1.
What is the InChIKey of ethyl 4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is YMMRXJDVGIZINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10/h3-7,12H,2H2,1H3.
What are the key properties of ethyl 4H-1,4-benzothiazine-2-carboxylate?
ethyl 4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 6625404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).