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

C9H13F3N2O3S2 — CID 114188110

IUPAC2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H13F3N2O3S2/c1-5-14(6(4-18-5)7(15)16)8(17)13-2-3-19-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyIPOZSTCKAMHUPF-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.80
Rot. Bonds4

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

2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 114188110) has the molecular formula C9H13F3N2O3S2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID114188110
Molecular FormulaC9H13F3N2O3S2
Molecular Weight318.34 g/mol
Exact Mass318.03
IUPAC Name2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H13F3N2O3S2/c1-5-14(6(4-18-5)7(15)16)8(17)13-2-3-19-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyIPOZSTCKAMHUPF-UHFFFAOYSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.80
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-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106431416
3-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792064
2-methyl-3-(3-methylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235905
(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106431555
2-methyl-3-[[3-(methylamino)-3-oxopropyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781178
2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 116644735
2-methyl-3-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63779442
3-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781441
3-(3-ethylpentan-3-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 65042791
2-ethyl-3-(3,3,3-trifluoropropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63773946
2-methyl-3-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780942
2-methyl-3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63824871

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 114188110) is 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IPOZSTCKAMHUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3S2/c1-5-14(6(4-18-5)7(15)16)8(17)13-2-3-19-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 318.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 114188110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).