2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid

C11H11NO3S — CID 84628824

IUPAC2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
SMILESCc1cccc2c1N(C(=O)C(=O)O)CCS2
InChIInChI=1S/C11H11NO3S/c1-7-3-2-4-8-9(7)12(5-6-16-8)10(13)11(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyCQBSXHALBGSQMH-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.52
Rot. Bonds

About 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid

2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid (PubChem CID 84628824) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
PubChem CID84628824
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
SMILESCc1cccc2c1N(C(=O)C(=O)O)CCS2
InChIInChI=1S/C11H11NO3S/c1-7-3-2-4-8-9(7)12(5-6-16-8)10(13)11(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyCQBSXHALBGSQMH-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84634308
2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84629970
4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84643581
1-(5-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one
CID 84639546
3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 84644601
2-(methylamino)-1-(5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84639552
(2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 78780639
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84628879
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907134
4,5-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84624389

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid (CID 84628824) is 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid is Cc1cccc2c1N(C(=O)C(=O)O)CCS2.
What is the InChIKey of 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The InChIKey is CQBSXHALBGSQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-7-3-2-4-8-9(7)12(5-6-16-8)10(13)11(14)15/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid has a molecular weight of 237.28 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 84628824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).