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

C12H15NO2S — CID 84628879

IUPAC2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
SMILESCc1cccc2c1N(CC(=O)O)CC(C)S2
InChIInChI=1S/C12H15NO2S/c1-8-4-3-5-10-12(8)13(7-11(14)15)6-9(2)16-10/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyAVRJNYLKPMVZPB-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.38
Rot. Bonds2

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

2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid (PubChem CID 84628879) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
PubChem CID84628879
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
SMILESCc1cccc2c1N(CC(=O)O)CC(C)S2
InChIInChI=1S/C12H15NO2S/c1-8-4-3-5-10-12(8)13(7-11(14)15)6-9(2)16-10/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyAVRJNYLKPMVZPB-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84641687
2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84642609
N-(2,3-dimethylphenyl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875258
4,5-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84624389
N,N-diethyl-2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 46352636
2-amino-1-(5-fluoro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84629698
2-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(4-methylphenyl)acetamide
CID 92875307
N-(2,4-dimethylphenyl)-2-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875277
N-(2,5-dimethylphenyl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875274
2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid
CID 82395304
N-(2-methoxyphenyl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875312
1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 92875216

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The IUPAC name of 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid (CID 84628879) is 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The canonical SMILES for 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid is Cc1cccc2c1N(CC(=O)O)CC(C)S2.
What is the InChIKey of 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The InChIKey is AVRJNYLKPMVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8-4-3-5-10-12(8)13(7-11(14)15)6-9(2)16-10/h3-5,9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid has a molecular weight of 237.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid is sourced from PubChem (CID 84628879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).