(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C8H11F3N2O3S2 — CID 106431555

IUPAC(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H11F3N2O3S2/c9-8(10,11)18-2-1-12-7(16)13-4-17-3-5(13)6(14)15/h5H,1-4H2,(H,12,16)(H,14,15)/t5-/m0/s1
InChIKeyPVUJYHNBIGAFKL-YFKPBYRVSA-N
MW304.32 g/mol
LogP1.41
Rot. Bonds4

About (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 106431555) has the molecular formula C8H11F3N2O3S2 and a molecular weight of 304.32 g/mol. Its IUPAC name is (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID106431555
Molecular FormulaC8H11F3N2O3S2
Molecular Weight304.32 g/mol
Exact Mass304.02
IUPAC Name(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H11F3N2O3S2/c9-8(10,11)18-2-1-12-7(16)13-4-17-3-5(13)6(14)15/h5H,1-4H2,(H,12,16)(H,14,15)/t5-/m0/s1
InChIKeyPVUJYHNBIGAFKL-YFKPBYRVSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-(2-cyclopentylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61205759
2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 114188110
(4R)-3-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 104867013
(4R)-3-(4-methylpentylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63003765
2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106431416
(4R)-3-(hex-5-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106216192
(4R)-3-[3-(methanesulfonamido)propylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106340340
(4R)-3-(7-methyloctylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107817207
(4R)-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62635329
3-(cyclobutylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61197228
1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 113413093

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 106431555) is (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)NCCSC(F)(F)F.
What is the InChIKey of (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PVUJYHNBIGAFKL-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F3N2O3S2/c9-8(10,11)18-2-1-12-7(16)13-4-17-3-5(13)6(14)15/h5H,1-4H2,(H,12,16)(H,14,15)/t5-/m0/s1.
What are the key properties of (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 304.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 106431555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).