2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

C7H9NO3S2 — CID 3094487

IUPAC2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESCCC1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C7H9NO3S2/c1-2-4-6(11)8(3-5(9)10)7(12)13-4/h4H,2-3H2,1H3,(H,9,10)
InChIKeyPRPIIQBWDQAGMX-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.71
Rot. Bonds3

About 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (PubChem CID 3094487) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
PubChem CID3094487
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Name2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESCCC1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C7H9NO3S2/c1-2-4-6(11)8(3-5(9)10)7(12)13-4/h4H,2-3H2,1H3,(H,9,10)
InChIKeyPRPIIQBWDQAGMX-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 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The IUPAC name of 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (CID 3094487) is 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.
What is the SMILES notation for 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The canonical SMILES for 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is CCC1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The InChIKey is PRPIIQBWDQAGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S2/c1-2-4-6(11)8(3-5(9)10)7(12)13-4/h4H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic 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 2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is sourced from PubChem (CID 3094487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).