3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C13H16N4O3S — CID 43172138

IUPAC3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)C1CCCN1c1ncccn1
InChIInChI=1S/C13H16N4O3S/c18-11(17-8-21-7-10(17)12(19)20)9-3-1-6-16(9)13-14-4-2-5-15-13/h2,4-5,9-10H,1,3,6-8H2,(H,19,20)
InChIKeyGJSSFLUZLUOLSA-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.43
Rot. Bonds3

About 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43172138) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID43172138
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)C1CCCN1c1ncccn1
InChIInChI=1S/C13H16N4O3S/c18-11(17-8-21-7-10(17)12(19)20)9-3-1-6-16(9)13-14-4-2-5-15-13/h2,4-5,9-10H,1,3,6-8H2,(H,19,20)
InChIKeyGJSSFLUZLUOLSA-UHFFFAOYSA-N
XLogP0.43
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143191
(4-hydroxy-4-methylpiperidin-1-yl)-(1-pyrimidin-2-ylpyrrolidin-2-yl)methanone
CID 80702244
3-(1-piperidin-4-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61159483
(2R)-2-[(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 54991238
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
2-azaspiro[5.6]dodecan-2-yl-[(2S)-1-pyrimidin-2-ylpyrrolidin-2-yl]methanone
CID 96570754
(4R)-3-(1-propylsulfonylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61145275
2-azaspiro[5.6]dodecan-2-yl-[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methanone
CID 96570753
4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
CID 82902215
1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 61147514
4-hydroxy-2-[(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 61244571
4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid
CID 104606020

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 43172138) is 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)C1CCCN1c1ncccn1.
What is the InChIKey of 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GJSSFLUZLUOLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c18-11(17-8-21-7-10(17)12(19)20)9-3-1-6-16(9)13-14-4-2-5-15-13/h2,4-5,9-10H,1,3,6-8H2,(H,19,20).
What are the key properties of 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43172138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).