2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one

C13H15BrFNO2S — CID 3855786

IUPAC2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one
SMILESCCOCCN1C(=O)CSC1c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO2S/c1-2-18-6-5-16-12(17)8-19-13(16)9-3-4-11(15)10(14)7-9/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyVKNBZTZLMAVBCE-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.20
Rot. Bonds5

About 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one

2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one (PubChem CID 3855786) has the molecular formula C13H15BrFNO2S and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one
PubChem CID3855786
Molecular FormulaC13H15BrFNO2S
Molecular Weight348.24 g/mol
Exact Mass347.00
IUPAC Name2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one
SMILESCCOCCN1C(=O)CSC1c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO2S/c1-2-18-6-5-16-12(17)8-19-13(16)9-3-4-11(15)10(14)7-9/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyVKNBZTZLMAVBCE-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one (CID 3855786) is 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one is CCOCCN1C(=O)CSC1c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one?
The InChIKey is VKNBZTZLMAVBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2S/c1-2-18-6-5-16-12(17)8-19-13(16)9-3-4-11(15)10(14)7-9/h3-4,7,13H,2,5-6,8H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one?
2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one has a molecular weight of 348.24 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3855786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).