3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C13H14ClFN2O3S — CID 63780135

IUPAC3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFN2O3S/c1-2-11-17(10(6-21-11)12(18)19)13(20)16-9-4-3-7(15)5-8(9)14/h3-5,10-11H,2,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyPKEJFTQBTHGGJQ-UHFFFAOYSA-N
MW332.78 g/mol
LogP3.25
Rot. Bonds3

About 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780135) has the molecular formula C13H14ClFN2O3S and a molecular weight of 332.78 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780135
Molecular FormulaC13H14ClFN2O3S
Molecular Weight332.78 g/mol
Exact Mass332.04
IUPAC Name3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFN2O3S/c1-2-11-17(10(6-21-11)12(18)19)13(20)16-9-4-3-7(15)5-8(9)14/h3-5,10-11H,2,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyPKEJFTQBTHGGJQ-UHFFFAOYSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107627932
3-[(3,4-dichlorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63782084
2-ethyl-3-[(3-fluoro-2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779580
3-[(2-bromophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781929
3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 104780153
3-[(2,4-dichlorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793122
2-ethyl-3-[(3-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781948
3-[(2-chloro-4-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61184642
2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006798
3-[(4-cyanophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780153
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792890
2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781546

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63780135) is 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PKEJFTQBTHGGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3S/c1-2-11-17(10(6-21-11)12(18)19)13(20)16-9-4-3-7(15)5-8(9)14/h3-5,10-11H,2,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 332.78 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).