3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid

C12H14ClN3O3S — CID 43359399

IUPAC3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCN(CC(=O)N1CSCC1C(=O)O)c1ccc(Cl)cn1
InChIInChI=1S/C12H14ClN3O3S/c1-15(10-3-2-8(13)4-14-10)5-11(17)16-7-20-6-9(16)12(18)19/h2-4,9H,5-7H2,1H3,(H,18,19)
InChIKeyXUCPEFMTNXXNEN-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.16
Rot. Bonds4

About 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359399) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359399
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCN(CC(=O)N1CSCC1C(=O)O)c1ccc(Cl)cn1
InChIInChI=1S/C12H14ClN3O3S/c1-15(10-3-2-8(13)4-14-10)5-11(17)16-7-20-6-9(16)12(18)19/h2-4,9H,5-7H2,1H3,(H,18,19)
InChIKeyXUCPEFMTNXXNEN-UHFFFAOYSA-N
XLogP1.16
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359399) is 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid is CN(CC(=O)N1CSCC1C(=O)O)c1ccc(Cl)cn1.
What is the InChIKey of 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XUCPEFMTNXXNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-15(10-3-2-8(13)4-14-10)5-11(17)16-7-20-6-9(16)12(18)19/h2-4,9H,5-7H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.78 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).