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

C8H11NO3S2 — CID 4762457

IUPAC4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
SMILESCC1SC(=S)N(CCCC(=O)O)C1=O
InChIInChI=1S/C8H11NO3S2/c1-5-7(12)9(8(13)14-5)4-2-3-6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyOPGULKDHFAYDIJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.10
Rot. Bonds4

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

4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid (PubChem CID 4762457) has the molecular formula C8H11NO3S2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
PubChem CID4762457
Molecular FormulaC8H11NO3S2
Molecular Weight233.31 g/mol
Exact Mass233.02
IUPAC Name4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
SMILESCC1SC(=S)N(CCCC(=O)O)C1=O
InChIInChI=1S/C8H11NO3S2/c1-5-7(12)9(8(13)14-5)4-2-3-6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyOPGULKDHFAYDIJ-UHFFFAOYSA-N
XLogP1.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.10
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 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The IUPAC name of 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid (CID 4762457) is 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The canonical SMILES for 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid is CC1SC(=S)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The InChIKey is OPGULKDHFAYDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S2/c1-5-7(12)9(8(13)14-5)4-2-3-6(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid has a molecular weight of 233.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid is sourced from PubChem (CID 4762457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).