3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C11H13N3O5S — CID 63791627

IUPAC3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H13N3O5S/c1-6-14(7(5-20-6)11(18)19)10(17)4-13-9(16)3-2-8(15)12-13/h2-3,6-7H,4-5H2,1H3,(H,12,15)(H,18,19)
InChIKeyLFFUXIKCENDTGT-UHFFFAOYSA-N
MW299.31 g/mol
LogP-1.09
Rot. Bonds3

About 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791627) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791627
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H13N3O5S/c1-6-14(7(5-20-6)11(18)19)10(17)4-13-9(16)3-2-8(15)12-13/h2-3,6-7H,4-5H2,1H3,(H,12,15)(H,18,19)
InChIKeyLFFUXIKCENDTGT-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-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63791627) is 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LFFUXIKCENDTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-6-14(7(5-20-6)11(18)19)10(17)4-13-9(16)3-2-8(15)12-13/h2-3,6-7H,4-5H2,1H3,(H,12,15)(H,18,19).
What are the key properties of 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3,6-dioxo-1H-pyridazin-2-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-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).