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

C16H14N2O3S — CID 2839872

IUPAC3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc([N+](=O)[O-])cc2)N1Cc1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-15-11-22-16(13-6-8-14(9-7-13)18(20)21)17(15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2
InChIKeyWJURWESBBCDFET-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.37
Rot. Bonds4

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

3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 2839872) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID2839872
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc([N+](=O)[O-])cc2)N1Cc1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-15-11-22-16(13-6-8-14(9-7-13)18(20)21)17(15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2
InChIKeyWJURWESBBCDFET-UHFFFAOYSA-N
XLogP3.37
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.37
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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Related Compounds

2,3-Diphenyl-4-thiazolidinone
CID 98327
2-(3-Nitrophenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 2844802
3-(4-Nitrophenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 2844987
2-(4-Methylphenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 3107224
2-(4-Nitrophenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 4023489
2-(3-Nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 2840479
3-Bicyclo[2.2.1]hept-2-yl-2-(3-nitro-phenyl)-thiazolidin-4-one
CID 3727630
N-{4-[2-(2-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl}acetamide
CID 4127715
3-(3-Fluorophenyl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 4231304
3-(2-Fluorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4256051
3-(2-Fluorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 5043536
2-(4-Nitrophenyl)-1,3-thiazolidine
CID 2771066

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (CID 2839872) is 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is WJURWESBBCDFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-15-11-22-16(13-6-8-14(9-7-13)18(20)21)17(15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2.
What are the key properties of 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 314.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2839872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).