3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C13H13Br2NO4S — CID 63792828

IUPAC3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C13H13Br2NO4S/c1-7-16(10(6-21-7)13(18)19)12(17)5-20-11-3-2-8(14)4-9(11)15/h2-4,7,10H,5-6H2,1H3,(H,18,19)
InChIKeyGHNRBDHUUPDZGE-UHFFFAOYSA-N
MW439.13 g/mol
LogP2.96
Rot. Bonds4

About 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792828) has the molecular formula C13H13Br2NO4S and a molecular weight of 439.13 g/mol. Its IUPAC name is 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792828
Molecular FormulaC13H13Br2NO4S
Molecular Weight439.13 g/mol
Exact Mass436.89
IUPAC Name3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C13H13Br2NO4S/c1-7-16(10(6-21-7)13(18)19)12(17)5-20-11-3-2-8(14)4-9(11)15/h2-4,7,10H,5-6H2,1H3,(H,18,19)
InChIKeyGHNRBDHUUPDZGE-UHFFFAOYSA-N
XLogP2.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63792828) is 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)COc1ccc(Br)cc1Br.
What is the InChIKey of 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GHNRBDHUUPDZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO4S/c1-7-16(10(6-21-7)13(18)19)12(17)5-20-11-3-2-8(14)4-9(11)15/h2-4,7,10H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 439.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).