3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid

C12H11BrFNO4S — CID 43359289

IUPAC3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO4S/c13-7-1-2-10(8(14)3-7)19-4-11(16)15-6-20-5-9(15)12(17)18/h1-3,9H,4-6H2,(H,17,18)
InChIKeyPTUDLAMXHUGJKR-UHFFFAOYSA-N
MW364.19 g/mol
LogP1.95
Rot. Bonds4

About 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359289) has the molecular formula C12H11BrFNO4S and a molecular weight of 364.19 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359289
Molecular FormulaC12H11BrFNO4S
Molecular Weight364.19 g/mol
Exact Mass362.96
IUPAC Name3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO4S/c13-7-1-2-10(8(14)3-7)19-4-11(16)15-6-20-5-9(15)12(17)18/h1-3,9H,4-6H2,(H,17,18)
InChIKeyPTUDLAMXHUGJKR-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359289) is 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PTUDLAMXHUGJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO4S/c13-7-1-2-10(8(14)3-7)19-4-11(16)15-6-20-5-9(15)12(17)18/h1-3,9H,4-6H2,(H,17,18).
What are the key properties of 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 364.19 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-fluorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).