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

C12H11NO3S2 — CID 2829697

IUPAC2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CSC1=S
InChIInChI=1S/C12H11NO3S2/c14-10-7-18-12(17)13(10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyUYEXYXVZQPTYSV-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.54
Rot. Bonds4

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

2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid (PubChem CID 2829697) has the molecular formula C12H11NO3S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid
PubChem CID2829697
Molecular FormulaC12H11NO3S2
Molecular Weight281.36 g/mol
Exact Mass281.02
IUPAC Name2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CSC1=S
InChIInChI=1S/C12H11NO3S2/c14-10-7-18-12(17)13(10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyUYEXYXVZQPTYSV-UHFFFAOYSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid (CID 2829697) is 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)CSC1=S.
What is the InChIKey of 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid?
The InChIKey is UYEXYXVZQPTYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S2/c14-10-7-18-12(17)13(10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16).
What are the key properties of 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid?
2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 2829697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).