3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid

C12H10F3NO3S2 — CID 43359320

IUPAC3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO3S2/c13-12(14,15)21-8-3-1-7(2-4-8)10(17)16-6-20-5-9(16)11(18)19/h1-4,9H,5-6H2,(H,18,19)
InChIKeyWXXINQACYLBSGQ-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.90
Rot. Bonds3

About 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid

3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359320) has the molecular formula C12H10F3NO3S2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359320
Molecular FormulaC12H10F3NO3S2
Molecular Weight337.34 g/mol
Exact Mass337.01
IUPAC Name3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO3S2/c13-12(14,15)21-8-3-1-7(2-4-8)10(17)16-6-20-5-9(16)11(18)19/h1-4,9H,5-6H2,(H,18,19)
InChIKeyWXXINQACYLBSGQ-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24693101
(4R)-3-(4-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144010
3-(3,4,5-trifluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63184099
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107971194
4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183486
(4R)-3-(4-fluoro-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144842
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
3-(pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 13375478
3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359431
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952240

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359320) is 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WXXINQACYLBSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S2/c13-12(14,15)21-8-3-1-7(2-4-8)10(17)16-6-20-5-9(16)11(18)19/h1-4,9H,5-6H2,(H,18,19).
What are the key properties of 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 337.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).