3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C13H15BrN2O3S — CID 66462662

IUPAC3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)c1ccc(Br)nc1
InChIInChI=1S/C13H15BrN2O3S/c1-7(2)12-16(9(6-20-12)13(18)19)11(17)8-3-4-10(14)15-5-8/h3-5,7,9,12H,6H2,1-2H3,(H,18,19)
InChIKeyKXEFIVDHRMEGNB-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.47
Rot. Bonds3

About 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 66462662) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID66462662
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)c1ccc(Br)nc1
InChIInChI=1S/C13H15BrN2O3S/c1-7(2)12-16(9(6-20-12)13(18)19)11(17)8-3-4-10(14)15-5-8/h3-5,7,9,12H,6H2,1-2H3,(H,18,19)
InChIKeyKXEFIVDHRMEGNB-UHFFFAOYSA-N
XLogP2.47
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 66462662) is 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)c1ccc(Br)nc1.
What is the InChIKey of 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KXEFIVDHRMEGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-7(2)12-16(9(6-20-12)13(18)19)11(17)8-3-4-10(14)15-5-8/h3-5,7,9,12H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 359.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 66462662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).