4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

C8H11NO3S3 — CID 2769981

IUPAC4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)CSC1=S
InChIInChI=1S/C8H11NO3S3/c1-14-3-2-5(7(11)12)9-6(10)4-15-8(9)13/h5H,2-4H2,1H3,(H,11,12)
InChIKeyWIZXHORZEMILIG-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.05
Rot. Bonds5

About 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid (PubChem CID 2769981) has the molecular formula C8H11NO3S3 and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
PubChem CID2769981
Molecular FormulaC8H11NO3S3
Molecular Weight265.38 g/mol
Exact Mass264.99
IUPAC Name4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)CSC1=S
InChIInChI=1S/C8H11NO3S3/c1-14-3-2-5(7(11)12)9-6(10)4-15-8(9)13/h5H,2-4H2,1H3,(H,11,12)
InChIKeyWIZXHORZEMILIG-UHFFFAOYSA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Thiazolidinecarboxylic acid, 3-acetyl-
CID 98928
2-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 217657
3-(2-Mercapto-propionyl)-thiazolidine-4-carboxylic acid
CID 44378814
(4R)-3-Acetyl-4-thiazolidinecarboxylic acid
CID 197107
(5-Ethyl-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid
CID 3094487
(4R)-3-[(2S)-2-acetylsulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13599153
4-Thiazolidinecarboxylic acid, 3-(2-mercapto-1-oxopropyl)-, (S-(R*,S*))-
CID 154993
YS 980
CID 171857
(4R)-3-[(2R)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 15572382
3-Methyl-2-(4-oxo-2-thioxothiazolidin-3-yl)butanoic acid
CID 2787434
3-Butanoyl-1,3-thiazolidine-4-carboxylic acid
CID 17978710
3-(2,2-Dimethylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 19823286

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid (CID 2769981) is 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid is CSCCC(C(=O)O)N1C(=O)CSC1=S.
What is the InChIKey of 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The InChIKey is WIZXHORZEMILIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S3/c1-14-3-2-5(7(11)12)9-6(10)4-15-8(9)13/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid has a molecular weight of 265.38 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid is sourced from PubChem (CID 2769981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).