2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C20H21NO4S — CID 16556306

IUPAC2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1
InChIInChI=1S/C20H21NO4S/c1-12-8-13(2)10-16(9-12)24-6-7-25-20(23)15-4-5-18-17(11-15)21-19(22)14(3)26-18/h4-5,8-11,14H,6-7H2,1-3H3,(H,21,22)
InChIKeyCHVKSTQIFRESPE-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.97
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16556306) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16556306
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1
InChIInChI=1S/C20H21NO4S/c1-12-8-13(2)10-16(9-12)24-6-7-25-20(23)15-4-5-18-17(11-15)21-19(22)14(3)26-18/h4-5,8-11,14H,6-7H2,1-3H3,(H,21,22)
InChIKeyCHVKSTQIFRESPE-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16556306) is 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1cc(C)cc(OCCOC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is CHVKSTQIFRESPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-12-8-13(2)10-16(9-12)24-6-7-25-20(23)15-4-5-18-17(11-15)21-19(22)14(3)26-18/h4-5,8-11,14H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16556306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).