1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

C16H14N4O3S — CID 53212749

IUPAC1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nn2c(=O)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C16H14N4O3S/c21-13-9-11(10-5-2-1-3-6-10)17-15-20(13)18-16(24-15)19-8-4-7-12(19)14(22)23/h1-3,5-6,9,12H,4,7-8H2,(H,22,23)
InChIKeyDDMNZBDKJGZGAF-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.87
Rot. Bonds3

About 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 53212749) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID53212749
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nn2c(=O)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C16H14N4O3S/c21-13-9-11(10-5-2-1-3-6-10)17-15-20(13)18-16(24-15)19-8-4-7-12(19)14(22)23/h1-3,5-6,9,12H,4,7-8H2,(H,22,23)
InChIKeyDDMNZBDKJGZGAF-UHFFFAOYSA-N
XLogP1.87
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 53212749) is 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nn2c(=O)cc(-c3ccccc3)nc2s1.
What is the InChIKey of 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is DDMNZBDKJGZGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-13-9-11(10-5-2-1-3-6-10)17-15-20(13)18-16(24-15)19-8-4-7-12(19)14(22)23/h1-3,5-6,9,12H,4,7-8H2,(H,22,23).
What are the key properties of 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53212749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).