2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one

C13H12ClFN2O3S — CID 44583118

IUPAC2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2c(F)cccc2Cl)N1C1CCC1[N+](=O)[O-]
InChIInChI=1S/C13H12ClFN2O3S/c14-7-2-1-3-8(15)12(7)13-16(11(18)6-21-13)9-4-5-10(9)17(19)20/h1-3,9-10,13H,4-6H2
InChIKeyNWFOGEPIYXJXFZ-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.86
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one

2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one (PubChem CID 44583118) has the molecular formula C13H12ClFN2O3S and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one
PubChem CID44583118
Molecular FormulaC13H12ClFN2O3S
Molecular Weight330.77 g/mol
Exact Mass330.02
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2c(F)cccc2Cl)N1C1CCC1[N+](=O)[O-]
InChIInChI=1S/C13H12ClFN2O3S/c14-7-2-1-3-8(15)12(7)13-16(11(18)6-21-13)9-4-5-10(9)17(19)20/h1-3,9-10,13H,4-6H2
InChIKeyNWFOGEPIYXJXFZ-UHFFFAOYSA-N
XLogP2.86
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.86
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-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one (CID 44583118) is 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one is O=C1CSC(c2c(F)cccc2Cl)N1C1CCC1[N+](=O)[O-].
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one?
The InChIKey is NWFOGEPIYXJXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3S/c14-7-2-1-3-8(15)12(7)13-16(11(18)6-21-13)9-4-5-10(9)17(19)20/h1-3,9-10,13H,4-6H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one?
2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one has a molecular weight of 330.77 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-(2-nitrocyclobutyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 44583118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).