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

C15H19NO3S — CID 3245722

IUPAC2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1
InChIInChI=1S/C15H19NO3S/c1-4-18-7-8-19-15(17)14-11(3)16-12-6-5-10(2)9-13(12)20-14/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyBYEGEFGBSSLNNC-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.32
Rot. Bonds5

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

2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 3245722) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID3245722
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1
InChIInChI=1S/C15H19NO3S/c1-4-18-7-8-19-15(17)14-11(3)16-12-6-5-10(2)9-13(12)20-14/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyBYEGEFGBSSLNNC-UHFFFAOYSA-N
XLogP3.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate (CID 3245722) is 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate is CCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1.
What is the InChIKey of 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is BYEGEFGBSSLNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-4-18-7-8-19-15(17)14-11(3)16-12-6-5-10(2)9-13(12)20-14/h5-6,9,16H,4,7-8H2,1-3H3.
What are the key properties of 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 3245722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).