2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid

C12H13NO3S — CID 84634308

IUPAC2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
SMILESCc1ccc(C)c2c1SCCN2C(=O)C(=O)O
InChIInChI=1S/C12H13NO3S/c1-7-3-4-8(2)10-9(7)13(5-6-17-10)11(14)12(15)16/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyRSWATMYHVOCZJU-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.83
Rot. Bonds

About 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid

2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid (PubChem CID 84634308) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
PubChem CID84634308
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
SMILESCc1ccc(C)c2c1SCCN2C(=O)C(=O)O
InChIInChI=1S/C12H13NO3S/c1-7-3-4-8(2)10-9(7)13(5-6-17-10)11(14)12(15)16/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyRSWATMYHVOCZJU-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.83
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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84628824
2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
CID 84634398
2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84629970
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone
CID 52575095
2-(2-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 82119544
4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84642598
benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione
CID 144945268
2-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84628911
3-[2-(2-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-one
CID 62025083
2-(1-acetyl-5,8-dimethyl-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 82623979
3-amino-1-(2,6-dimethylphenyl)piperidine-3-carboxylic acid
CID 117011842
1-acetyl-3-amino-5,8-dimethyl-2,4-dihydroquinoline-3-carboxylic acid
CID 82624167

Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid (CID 84634308) is 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid is Cc1ccc(C)c2c1SCCN2C(=O)C(=O)O.
What is the InChIKey of 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The InChIKey is RSWATMYHVOCZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-7-3-4-8(2)10-9(7)13(5-6-17-10)11(14)12(15)16/h3-4H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid has a molecular weight of 251.31 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 84634308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).