3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid

C16H15FN2O4S2 — CID 16631731

IUPAC3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
SMILESCC(C(=O)NCCC(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIInChI=1S/C16H15FN2O4S2/c1-9(14(22)18-7-6-13(20)21)19-15(23)12(25-16(19)24)8-10-2-4-11(17)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,20,21)/b12-8-
InChIKeyGMXDVXCZBMKNDJ-WQLSENKSSA-N
MW382.44 g/mol
LogP2.01
Rot. Bonds6

About 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid

3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid (PubChem CID 16631731) has the molecular formula C16H15FN2O4S2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
PubChem CID16631731
Molecular FormulaC16H15FN2O4S2
Molecular Weight382.44 g/mol
Exact Mass382.05
IUPAC Name3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
SMILESCC(C(=O)NCCC(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIInChI=1S/C16H15FN2O4S2/c1-9(14(22)18-7-6-13(20)21)19-15(23)12(25-16(19)24)8-10-2-4-11(17)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,20,21)/b12-8-
InChIKeyGMXDVXCZBMKNDJ-WQLSENKSSA-N
XLogP2.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201034
6-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631761
4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 16631789
5-[(4-fluorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350618
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 4901338
4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4897031
5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6533031
(2R,3R)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656812
4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 16631804
6-[2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631759
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957
(2R)-2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1419140

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid (CID 16631731) is 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid is CC(C(=O)NCCC(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S.
What is the InChIKey of 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?
The InChIKey is GMXDVXCZBMKNDJ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H15FN2O4S2/c1-9(14(22)18-7-6-13(20)21)19-15(23)12(25-16(19)24)8-10-2-4-11(17)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,20,21)/b12-8-.
What are the key properties of 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?
3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid has a molecular weight of 382.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 16631731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).