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

C11H17F3N2O3S2 — CID 106431416

IUPAC2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S2/c1-6(2)8-16(7(5-20-8)9(17)18)10(19)15-3-4-21-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyWVVRGOIXMLVGOO-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.43
Rot. Bonds5

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

2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 106431416) has the molecular formula C11H17F3N2O3S2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID106431416
Molecular FormulaC11H17F3N2O3S2
Molecular Weight346.40 g/mol
Exact Mass346.06
IUPAC Name2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S2/c1-6(2)8-16(7(5-20-8)9(17)18)10(19)15-3-4-21-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyWVVRGOIXMLVGOO-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.43
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

2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 114188110
3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55236303
2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63782061
3-(cyclopropylmethylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63792580
(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106431555
3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780732
3-methoxycarbonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781303
3-(dicyclopropylmethylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780949
3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55235899
2-methyl-3-(3-methylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235905
3-[2-(ethylamino)-2-methylpropanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55235898
3-(pent-1-yn-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 106232120

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 106431416) is 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WVVRGOIXMLVGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S2/c1-6(2)8-16(7(5-20-8)9(17)18)10(19)15-3-4-21-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 346.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 106431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).