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

C13H11NO6S2 — CID 15230919

IUPAC3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cc(O)c(O)c(O)c2)SC1=S
InChIInChI=1S/C13H11NO6S2/c15-7-3-6(4-8(16)11(7)19)5-9-12(20)14(13(21)22-9)2-1-10(17)18/h3-5,15-16,19H,1-2H2,(H,17,18)/b9-5-
InChIKeyLHJUQFNEHXKSMO-UITAMQMPSA-N
MW341.37 g/mol
LogP1.48
Rot. Bonds4

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

3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 15230919) has the molecular formula C13H11NO6S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID15230919
Molecular FormulaC13H11NO6S2
Molecular Weight341.37 g/mol
Exact Mass341.00
IUPAC Name3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cc(O)c(O)c(O)c2)SC1=S
InChIInChI=1S/C13H11NO6S2/c15-7-3-6(4-8(16)11(7)19)5-9-12(20)14(13(21)22-9)2-1-10(17)18/h3-5,15-16,19H,1-2H2,(H,17,18)/b9-5-
InChIKeyLHJUQFNEHXKSMO-UITAMQMPSA-N
XLogP1.48
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
2-[(5Z)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 121351360
3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2415350
4-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652994
2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 138489644
3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2415878
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
3-[(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 17467859
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
4-[(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 52778949
3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 122526949

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid (CID 15230919) is 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2cc(O)c(O)c(O)c2)SC1=S.
What is the InChIKey of 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is LHJUQFNEHXKSMO-UITAMQMPSA-N. The full InChI is InChI=1S/C13H11NO6S2/c15-7-3-6(4-8(16)11(7)19)5-9-12(20)14(13(21)22-9)2-1-10(17)18/h3-5,15-16,19H,1-2H2,(H,17,18)/b9-5-.
What are the key properties of 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 341.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 15230919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).