3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid

C12H11NO4S2 — CID 5194607

IUPAC3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1C(=O)CSC1=S
InChIInChI=1S/C12H11NO4S2/c14-8-3-1-7(2-4-8)5-9(11(16)17)13-10(15)6-19-12(13)18/h1-4,9,14H,5-6H2,(H,16,17)
InChIKeyMJXXLOVNUUHQQM-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.25
Rot. Bonds4

About 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid

3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid (PubChem CID 5194607) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
PubChem CID5194607
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Name3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1C(=O)CSC1=S
InChIInChI=1S/C12H11NO4S2/c14-8-3-1-7(2-4-8)5-9(11(16)17)13-10(15)6-19-12(13)18/h1-4,9,14H,5-6H2,(H,16,17)
InChIKeyMJXXLOVNUUHQQM-UHFFFAOYSA-N
XLogP1.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid (CID 5194607) is 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)N1C(=O)CSC1=S.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid?
The InChIKey is MJXXLOVNUUHQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c14-8-3-1-7(2-4-8)5-9(11(16)17)13-10(15)6-19-12(13)18/h1-4,9,14H,5-6H2,(H,16,17).
What are the key properties of 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid?
3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid is sourced from PubChem (CID 5194607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).