3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C13H11NO3S2 — CID 1416314

IUPAC3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIInChI=1S/C13H11NO3S2/c15-11(16)6-7-14-12(17)10(19-13(14)18)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)/b10-8+
InChIKeyMGSYHFSSOOVWOY-CSKARUKUSA-N
MW293.37 g/mol
LogP2.36
Rot. Bonds4

About 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 1416314) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID1416314
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIInChI=1S/C13H11NO3S2/c15-11(16)6-7-14-12(17)10(19-13(14)18)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)/b10-8+
InChIKeyMGSYHFSSOOVWOY-CSKARUKUSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

Epalrestat
CID 1549120
(5-(2-Methyl-3-phenylprop-2-en-1-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 3235
(Z)-3-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1416315
Rhodanine, 5-benzylidene-3-ethyl-
CID 2244563
2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 1584822
3-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1585636
4-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1622297
2-((Z)-5-((E)-2-methyl-3-phenylallylidene)-2,4-dioxothiazolidin-3-yl)acetic acid
CID 1712807
4-((Z)-5-((E)-2-methyl-3-phenylallylidene)-2,4-dioxothiazolidin-3-yl)butanoic acid
CID 2040656
2-((Z)-4-oxo-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-3-yl)acetic acid
CID 1201110
[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201131
3-Methyl-2-[(5E)-5-[(2E)-2-methyl-3-phenylprop-2-EN-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-YL]butanoic acid
CID 6374319

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 1416314) is 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S.
What is the InChIKey of 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is MGSYHFSSOOVWOY-CSKARUKUSA-N. The full InChI is InChI=1S/C13H11NO3S2/c15-11(16)6-7-14-12(17)10(19-13(14)18)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)/b10-8+.
What are the key properties of 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 293.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 1416314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).