3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid

C7H9NO3S2 — CID 4712804

IUPAC3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
SMILESCC1SC(=S)N(CCC(=O)O)C1=O
InChIInChI=1S/C7H9NO3S2/c1-4-6(11)8(7(12)13-4)3-2-5(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyAXJBXMCGSULBJF-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.71
Rot. Bonds3

About 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid

3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid (PubChem CID 4712804) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
PubChem CID4712804
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Name3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
SMILESCC1SC(=S)N(CCC(=O)O)C1=O
InChIInChI=1S/C7H9NO3S2/c1-4-6(11)8(7(12)13-4)3-2-5(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyAXJBXMCGSULBJF-UHFFFAOYSA-N
XLogP0.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid (CID 4712804) is 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid is CC1SC(=S)N(CCC(=O)O)C1=O.
What is the InChIKey of 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid?
The InChIKey is AXJBXMCGSULBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S2/c1-4-6(11)8(7(12)13-4)3-2-5(9)10/h4H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid?
3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid has a molecular weight of 219.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid is sourced from PubChem (CID 4712804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).