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

C5H5ClF3NO2S — CID 151589148

IUPAC2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid
SMILESO=C(O)C1SC(Cl)NC1C(F)(F)F
InChIInChI=1S/C5H5ClF3NO2S/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h1-2,4,10H,(H,11,12)
InChIKeyQICZZQRQPDNPGB-UHFFFAOYSA-N
MW235.61 g/mol
LogP1.23
Rot. Bonds1

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

2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid (PubChem CID 151589148) has the molecular formula C5H5ClF3NO2S and a molecular weight of 235.61 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid
PubChem CID151589148
Molecular FormulaC5H5ClF3NO2S
Molecular Weight235.61 g/mol
Exact Mass234.97
IUPAC Name2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid
SMILESO=C(O)C1SC(Cl)NC1C(F)(F)F
InChIInChI=1S/C5H5ClF3NO2S/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h1-2,4,10H,(H,11,12)
InChIKeyQICZZQRQPDNPGB-UHFFFAOYSA-N
XLogP1.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.61
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid?
The IUPAC name of 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid (CID 151589148) is 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid is O=C(O)C1SC(Cl)NC1C(F)(F)F.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid?
The InChIKey is QICZZQRQPDNPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF3NO2S/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h1-2,4,10H,(H,11,12).
What are the key properties of 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid?
2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid has a molecular weight of 235.61 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)-1,3-thiazolidine-5-carboxylic acid is sourced from PubChem (CID 151589148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).