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'}

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Related Compounds

(2S,4S)-3-(3-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 7361288
3-(6-oxo-1H-pyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781226
3-(3-hydroxypyridine-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780314
3-(3,5-dichlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780666
3-(3-hydroxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780688
3-(4-methyl-1,3-thiazole-5-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55236489
3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781568
(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033230
(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
3-(dicyclopropylmethylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780949
2-propan-2-yl-3-(1-propylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780308
3-(4-methylthiadiazole-5-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781762

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).