3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one

C16H18N2O3S — CID 3727630

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc([N+](=O)[O-])c2)N1C1CC2CCC1C2
InChIInChI=1S/C16H18N2O3S/c19-15-9-22-16(12-2-1-3-13(8-12)18(20)21)17(15)14-7-10-4-5-11(14)6-10/h1-3,8,10-11,14,16H,4-7,9H2
InChIKeyASXTUVFJHPBHEQ-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.36
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one

3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 3727630) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID3727630
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc([N+](=O)[O-])c2)N1C1CC2CCC1C2
InChIInChI=1S/C16H18N2O3S/c19-15-9-22-16(12-2-1-3-13(8-12)18(20)21)17(15)14-7-10-4-5-11(14)6-10/h1-3,8,10-11,14,16H,4-7,9H2
InChIKeyASXTUVFJHPBHEQ-UHFFFAOYSA-N
XLogP3.36
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.36
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 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 3727630) is 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2cccc([N+](=O)[O-])c2)N1C1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is ASXTUVFJHPBHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15-9-22-16(12-2-1-3-13(8-12)18(20)21)17(15)14-7-10-4-5-11(14)6-10/h1-3,8,10-11,14,16H,4-7,9H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3727630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).