2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

C13H12FNO4S3 — CID 4515344

IUPAC2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCC(=C1SC(=S)N(CCS(=O)(=O)O)C1=O)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO4S3/c1-8(9-2-4-10(14)5-3-9)11-12(16)15(13(20)21-11)6-7-22(17,18)19/h2-5H,6-7H2,1H3,(H,17,18,19)
InChIKeyFRJHHBQTGXYQFF-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.30
Rot. Bonds4

About 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 4515344) has the molecular formula C13H12FNO4S3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID4515344
Molecular FormulaC13H12FNO4S3
Molecular Weight361.44 g/mol
Exact Mass360.99
IUPAC Name2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCC(=C1SC(=S)N(CCS(=O)(=O)O)C1=O)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO4S3/c1-8(9-2-4-10(14)5-3-9)11-12(16)15(13(20)21-11)6-7-22(17,18)19/h2-5H,6-7H2,1H3,(H,17,18,19)
InChIKeyFRJHHBQTGXYQFF-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 4515344) is 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is CC(=C1SC(=S)N(CCS(=O)(=O)O)C1=O)c1ccc(F)cc1.
What is the InChIKey of 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is FRJHHBQTGXYQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S3/c1-8(9-2-4-10(14)5-3-9)11-12(16)15(13(20)21-11)6-7-22(17,18)19/h2-5H,6-7H2,1H3,(H,17,18,19).
What are the key properties of 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 361.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 4515344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).