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

C13H14ClNO3S — CID 106860578

IUPAC3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C(=O)N2C(C)SCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C13H14ClNO3S/c1-7-3-4-9(10(14)5-7)12(16)15-8(2)19-6-11(15)13(17)18/h3-5,8,11H,6H2,1-2H3,(H,17,18)
InChIKeyRYEXDWMJUQBOHP-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.64
Rot. Bonds2

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

3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 106860578) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID106860578
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C(=O)N2C(C)SCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C13H14ClNO3S/c1-7-3-4-9(10(14)5-7)12(16)15-8(2)19-6-11(15)13(17)18/h3-5,8,11H,6H2,1-2H3,(H,17,18)
InChIKeyRYEXDWMJUQBOHP-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791942
3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791065
3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779887
3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 81290888
3-(3-chloro-4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103219146
2-methyl-3-(5-methyl-1-benzofuran-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792153
(2-chloro-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 885739
3-(2-hydroxy-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790731
3-(2,4-dimethoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793202
3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792827
2-methyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792326
2-methyl-3-(5-methylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 114819012

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 106860578) is 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C(=O)N2C(C)SCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RYEXDWMJUQBOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-7-3-4-9(10(14)5-7)12(16)15-8(2)19-6-11(15)13(17)18/h3-5,8,11H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 299.78 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 106860578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).