2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one

C17H16N2O3S — CID 4219465

IUPAC2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CCc1ccccc1
InChIInChI=1S/C17H16N2O3S/c20-16-12-23-17(14-6-8-15(9-7-14)19(21)22)18(16)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2
InChIKeySWMDGGNDLOQZAS-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.41
Rot. Bonds5

About 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one

2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 4219465) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
PubChem CID4219465
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CCc1ccccc1
InChIInChI=1S/C17H16N2O3S/c20-16-12-23-17(14-6-8-15(9-7-14)19(21)22)18(16)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2
InChIKeySWMDGGNDLOQZAS-UHFFFAOYSA-N
XLogP3.41
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (CID 4219465) is 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CCc1ccccc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?
The InChIKey is SWMDGGNDLOQZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-16-12-23-17(14-6-8-15(9-7-14)19(21)22)18(16)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2.
What are the key properties of 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?
2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 328.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4219465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).