3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

C12H11F2NO3S — CID 82814856

IUPAC3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(F)c(C(=O)N2CSCC2C(=O)O)c1F
InChIInChI=1S/C12H11F2NO3S/c1-6-2-3-7(13)9(10(6)14)11(16)15-5-19-4-8(15)12(17)18/h2-3,8H,4-5H2,1H3,(H,17,18)
InChIKeyLUIJMEGEXCKRON-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.87
Rot. Bonds2

About 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 82814856) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID82814856
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(F)c(C(=O)N2CSCC2C(=O)O)c1F
InChIInChI=1S/C12H11F2NO3S/c1-6-2-3-7(13)9(10(6)14)11(16)15-5-19-4-8(15)12(17)18/h2-3,8H,4-5H2,1H3,(H,17,18)
InChIKeyLUIJMEGEXCKRON-UHFFFAOYSA-N
XLogP1.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-(2,3,4-trifluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 79749977
3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82880621
3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55144207
(2S)-1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 82815286
(4R)-3-(2,3,4,5,6-pentamethylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143747
3-(3,4,5-trifluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63184099
3-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359422
3-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62814100
3-(3-methylfuran-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 24711279
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43172110
(4R)-3-(4-fluoro-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144842

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 82814856) is 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(F)c(C(=O)N2CSCC2C(=O)O)c1F.
What is the InChIKey of 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LUIJMEGEXCKRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c1-6-2-3-7(13)9(10(6)14)11(16)15-5-19-4-8(15)12(17)18/h2-3,8H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 82814856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).