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

C12H12FNO3S — CID 670839

IUPAC(2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1[C@@H](c2ccc(F)cc2)SC[C@H]1C(=O)O
InChIInChI=1S/C12H12FNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyQRPAQKCEQIGTSY-WDEREUQCSA-N
MW269.30 g/mol
LogP1.87
Rot. Bonds2

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

(2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 670839) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID670839
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name(2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1[C@@H](c2ccc(F)cc2)SC[C@H]1C(=O)O
InChIInChI=1S/C12H12FNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyQRPAQKCEQIGTSY-WDEREUQCSA-N
XLogP1.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenylthiazolidine-4-carboxylic acid
CID 39237
2-(4-Methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 569775
5,5-Dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 41947
2-(4-Ethylphenyl)Thiazolidine-4-Carboxylic Acid
CID 3141768
2-(4-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827731
7a-(4-Fluorophenyl)-5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 3681998
[Benzyl-(3-mercapto-propionyl)-amino]-acetic acid
CID 20532761
(4R)-3-(2-aminoacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 54587081
2-(3-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 496375
(4R)-3-(2-aminoacetyl)-2-(4-cyanophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 54582235
CID 66554423
CID 66554423
3-Acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2731623

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 670839) is (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1[C@@H](c2ccc(F)cc2)SC[C@H]1C(=O)O.
What is the InChIKey of (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QRPAQKCEQIGTSY-WDEREUQCSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 670839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).