(2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H19NO5S — CID 24978677

IUPAC(2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1cccc(COC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1OC
InChIInChI=1S/C19H19NO5S/c1-11-18(21)20-14-9-12(7-8-16(14)26-11)19(22)25-10-13-5-4-6-15(23-2)17(13)24-3/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKeyJLVQXIGEKIMEOQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.49
Rot. Bonds5

About (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

(2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 24978677) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID24978677
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name(2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1cccc(COC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1OC
InChIInChI=1S/C19H19NO5S/c1-11-18(21)20-14-9-12(7-8-16(14)26-11)19(22)25-10-13-5-4-6-15(23-2)17(13)24-3/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKeyJLVQXIGEKIMEOQ-UHFFFAOYSA-N
XLogP3.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 24978677) is (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is COc1cccc(COC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is JLVQXIGEKIMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-11-18(21)20-14-9-12(7-8-16(14)26-11)19(22)25-10-13-5-4-6-15(23-2)17(13)24-3/h4-9,11H,10H2,1-3H3,(H,20,21).
What are the key properties of (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 24978677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).