3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

C13H13ClN2O3S — CID 63779841

IUPAC3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CC2)N1C(=O)c1cccc(Cl)n1
InChIInChI=1S/C13H13ClN2O3S/c14-10-3-1-2-8(15-10)11(17)16-9(13(18)19)6-20-12(16)7-4-5-7/h1-3,7,9,12H,4-6H2,(H,18,19)
InChIKeyNOXBPXLIARTEQW-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.11
Rot. Bonds3

About 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779841) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779841
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CC2)N1C(=O)c1cccc(Cl)n1
InChIInChI=1S/C13H13ClN2O3S/c14-10-3-1-2-8(15-10)11(17)16-9(13(18)19)6-20-12(16)7-4-5-7/h1-3,7,9,12H,4-6H2,(H,18,19)
InChIKeyNOXBPXLIARTEQW-UHFFFAOYSA-N
XLogP2.11
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (CID 63779841) is 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(C2CC2)N1C(=O)c1cccc(Cl)n1.
What is the InChIKey of 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NOXBPXLIARTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-10-3-1-2-8(15-10)11(17)16-9(13(18)19)6-20-12(16)7-4-5-7/h1-3,7,9,12H,4-6H2,(H,18,19).
What are the key properties of 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.78 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).