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

C9H8N2O3S — CID 591911

IUPAC2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C9H8N2O3S/c12-8-5-15-9(10-8)6-2-1-3-7(4-6)11(13)14/h1-4,9H,5H2,(H,10,12)
InChIKeyZCDGWKOHOOUVSP-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.46
Rot. Bonds2

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

2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 591911) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID591911
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C9H8N2O3S/c12-8-5-15-9(10-8)6-2-1-3-7(4-6)11(13)14/h1-4,9H,5H2,(H,10,12)
InChIKeyZCDGWKOHOOUVSP-UHFFFAOYSA-N
XLogP1.46
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
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-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 591911) is 2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-nitrophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of 2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is ZCDGWKOHOOUVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c12-8-5-15-9(10-8)6-2-1-3-7(4-6)11(13)14/h1-4,9H,5H2,(H,10,12).
What are the key properties of 2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
2-(3-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 224.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 591911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).