ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate

C13H15NO2S — CID 713529

IUPACethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1
InChIInChI=1S/C13H15NO2S/c1-4-16-13(15)12-9(3)14-10-6-5-8(2)7-11(10)17-12/h5-7,14H,4H2,1-3H3
InChIKeyITEKKCOPEXJMOQ-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.31
Rot. Bonds2

About ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate

ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 713529) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID713529
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Nameethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1
InChIInChI=1S/C13H15NO2S/c1-4-16-13(15)12-9(3)14-10-6-5-8(2)7-11(10)17-12/h5-7,14H,4H2,1-3H3
InChIKeyITEKKCOPEXJMOQ-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.31
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 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate (CID 713529) is ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1=C(C)Nc2ccc(C)cc2S1.
What is the InChIKey of ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is ITEKKCOPEXJMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-4-16-13(15)12-9(3)14-10-6-5-8(2)7-11(10)17-12/h5-7,14H,4H2,1-3H3.
What are the key properties of ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 249.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 713529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).