3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C11H13N3O5S — CID 63790560

IUPAC3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O5S/c1-6-14(7(5-20-6)10(17)18)9(16)4-13-3-2-8(15)12-11(13)19/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H,12,15,19)
InChIKeyCHJXCABTUCKWLL-UHFFFAOYSA-N
MW299.31 g/mol
LogP-1.09
Rot. Bonds3

About 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790560) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790560
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O5S/c1-6-14(7(5-20-6)10(17)18)9(16)4-13-3-2-8(15)12-11(13)19/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H,12,15,19)
InChIKeyCHJXCABTUCKWLL-UHFFFAOYSA-N
XLogP-1.09
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63790560) is 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CHJXCABTUCKWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-6-14(7(5-20-6)10(17)18)9(16)4-13-3-2-8(15)12-11(13)19/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H,12,15,19).
What are the key properties of 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).