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

C11H12BrNO2S — CID 84818067

IUPAC3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid
SMILESO=C(O)C1SCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO2S/c12-9-3-1-8(2-4-9)7-13-5-6-16-10(13)11(14)15/h1-4,10H,5-7H2,(H,14,15)
InChIKeyLUHFVUXXWGTHNR-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.41
Rot. Bonds3

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

3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 84818067) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID84818067
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid
SMILESO=C(O)C1SCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO2S/c12-9-3-1-8(2-4-9)7-13-5-6-16-10(13)11(14)15/h1-4,10H,5-7H2,(H,14,15)
InChIKeyLUHFVUXXWGTHNR-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid (CID 84818067) is 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid is O=C(O)C1SCCN1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is LUHFVUXXWGTHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c12-9-3-1-8(2-4-9)7-13-5-6-16-10(13)11(14)15/h1-4,10H,5-7H2,(H,14,15).
What are the key properties of 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid?
3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 302.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 84818067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).