3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

C12H12ClNO3S — CID 82880621

IUPAC3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(Cl)cc1C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H12ClNO3S/c1-7-2-3-8(13)4-9(7)11(15)14-6-18-5-10(14)12(16)17/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyVSHKHIVXCZHZKQ-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.25
Rot. Bonds2

About 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 82880621) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID82880621
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(Cl)cc1C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H12ClNO3S/c1-7-2-3-8(13)4-9(7)11(15)14-6-18-5-10(14)12(16)17/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyVSHKHIVXCZHZKQ-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55144207
3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 10627468
3-(2,6-difluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82814856
(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
(4R)-3-(2,3,4-trifluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 79749977
3-(2,5-dimethylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 24692471
(4S)-3-[4-chloro-3-(4-chlorophenyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 11639536
3-(5-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361506
(4R)-3-(2,5-dihydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107721616
3-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 104772644

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 82880621) is 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(Cl)cc1C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VSHKHIVXCZHZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-7-2-3-8(13)4-9(7)11(15)14-6-18-5-10(14)12(16)17/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 82880621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).