3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C14H16ClNO4S — CID 63792680

IUPAC3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cc(Cl)ccc1OCC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C14H16ClNO4S/c1-8-5-10(15)3-4-12(8)20-6-13(17)16-9(2)21-7-11(16)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyAJMVWJBJZBAJDY-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.40
Rot. Bonds4

About 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792680) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792680
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cc(Cl)ccc1OCC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C14H16ClNO4S/c1-8-5-10(15)3-4-12(8)20-6-13(17)16-9(2)21-7-11(16)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyAJMVWJBJZBAJDY-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792828
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764706
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792492
3-[(2,4-dichlorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793122
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
2-[(2R)-4-[2-(4-chloro-2-methylphenoxy)acetyl]morpholin-2-yl]acetic acid
CID 125118700
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63792680) is 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is Cc1cc(Cl)ccc1OCC(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AJMVWJBJZBAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-8-5-10(15)3-4-12(8)20-6-13(17)16-9(2)21-7-11(16)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 329.81 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).