3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C14H12INO5S2 — CID 2415350

IUPAC3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(I)c1O
InChIInChI=1S/C14H12INO5S2/c1-21-9-5-7(4-8(15)12(9)19)6-10-13(20)16(14(22)23-10)3-2-11(17)18/h4-6,19H,2-3H2,1H3,(H,17,18)/b10-6+
InChIKeyBNEYQUNMBRMYFK-UXBLZVDNSA-N
MW465.29 g/mol
LogP2.68
Rot. Bonds5

About 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 2415350) has the molecular formula C14H12INO5S2 and a molecular weight of 465.29 g/mol. Its IUPAC name is 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID2415350
Molecular FormulaC14H12INO5S2
Molecular Weight465.29 g/mol
Exact Mass464.92
IUPAC Name3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(I)c1O
InChIInChI=1S/C14H12INO5S2/c1-21-9-5-7(4-8(15)12(9)19)6-10-13(20)16(14(22)23-10)3-2-11(17)18/h4-6,19H,2-3H2,1H3,(H,17,18)/b10-6+
InChIKeyBNEYQUNMBRMYFK-UXBLZVDNSA-N
XLogP2.68
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344557
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910725
ethyl 2-[5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401630
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 15230919
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629543
3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 3754750
3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2415878
2-[[2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629344
2-[(5E)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126338285
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514
2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515095
(5E)-3-butyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821245

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 2415350) is 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(I)c1O.
What is the InChIKey of 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is BNEYQUNMBRMYFK-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H12INO5S2/c1-21-9-5-7(4-8(15)12(9)19)6-10-13(20)16(14(22)23-10)3-2-11(17)18/h4-6,19H,2-3H2,1H3,(H,17,18)/b10-6+.
What are the key properties of 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 465.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 2415350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).