3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid

C13H13ClFNO3S — CID 42727794

IUPAC3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(F)cc2)N1C(=O)CCCl
InChIInChI=1S/C13H13ClFNO3S/c14-6-5-11(17)16-10(13(18)19)7-20-12(16)8-1-3-9(15)4-2-8/h1-4,10,12H,5-7H2,(H,18,19)
InChIKeyHQXBKFDUBKHXBH-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.48
Rot. Bonds4

About 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid

3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42727794) has the molecular formula C13H13ClFNO3S and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID42727794
Molecular FormulaC13H13ClFNO3S
Molecular Weight317.77 g/mol
Exact Mass317.03
IUPAC Name3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(F)cc2)N1C(=O)CCCl
InChIInChI=1S/C13H13ClFNO3S/c14-6-5-11(17)16-10(13(18)19)7-20-12(16)8-1-3-9(15)4-2-8/h1-4,10,12H,5-7H2,(H,18,19)
InChIKeyHQXBKFDUBKHXBH-UHFFFAOYSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051065
3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728854
(2S,4S)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 6961690
2-(4-fluorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42727747
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
2-(4-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 42727751
(2R,4S)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809627
(4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915713
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
3-(4-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792654
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 42727794) is 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2ccc(F)cc2)N1C(=O)CCCl.
What is the InChIKey of 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HQXBKFDUBKHXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3S/c14-6-5-11(17)16-10(13(18)19)7-20-12(16)8-1-3-9(15)4-2-8/h1-4,10,12H,5-7H2,(H,18,19).
What are the key properties of 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 317.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42727794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).