3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C19H15NO6S — CID 27413417

IUPAC3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C2/SC(=O)N(c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C19H15NO6S/c21-14-3-1-2-13(11-14)20-18(24)16(27-19(20)25)10-12-4-6-15(7-5-12)26-9-8-17(22)23/h1-7,10-11,21H,8-9H2,(H,22,23)/b16-10+
InChIKeySQECCFAVTBFIPX-MHWRWJLKSA-N
MW385.40 g/mol
LogP3.49
Rot. Bonds6

About 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27413417) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID27413417
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C2/SC(=O)N(c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C19H15NO6S/c21-14-3-1-2-13(11-14)20-18(24)16(27-19(20)25)10-12-4-6-15(7-5-12)26-9-8-17(22)23/h1-7,10-11,21H,8-9H2,(H,22,23)/b16-10+
InChIKeySQECCFAVTBFIPX-MHWRWJLKSA-N
XLogP3.49
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411380
4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763216
3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413412
3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413373
(5Z)-3-(3-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 7658382
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836725
5-[(3-fluorophenyl)methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 4753343
2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411420
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 6200726
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
(5Z)-3-(3-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6200643
3-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2903004

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27413417) is 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(/C=C2/SC(=O)N(c3cccc(O)c3)C2=O)cc1.
What is the InChIKey of 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is SQECCFAVTBFIPX-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H15NO6S/c21-14-3-1-2-13(11-14)20-18(24)16(27-19(20)25)10-12-4-6-15(7-5-12)26-9-8-17(22)23/h1-7,10-11,21H,8-9H2,(H,22,23)/b16-10+.
What are the key properties of 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 385.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27413417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).