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

C12H15N3O5S — CID 63792731

IUPAC3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H15N3O5S/c1-2-11-15(7(6-21-11)12(19)20)10(18)5-14-9(17)4-3-8(16)13-14/h3-4,7,11H,2,5-6H2,1H3,(H,13,16)(H,19,20)
InChIKeyXJNXMLKZXRTFBC-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.70
Rot. Bonds4

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

3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792731) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792731
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H15N3O5S/c1-2-11-15(7(6-21-11)12(19)20)10(18)5-14-9(17)4-3-8(16)13-14/h3-4,7,11H,2,5-6H2,1H3,(H,13,16)(H,19,20)
InChIKeyXJNXMLKZXRTFBC-UHFFFAOYSA-N
XLogP-0.70
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.70
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-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63792731) is 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(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-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XJNXMLKZXRTFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-2-11-15(7(6-21-11)12(19)20)10(18)5-14-9(17)4-3-8(16)13-14/h3-4,7,11H,2,5-6H2,1H3,(H,13,16)(H,19,20).
What are the key properties of 3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of -0.70, 4 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-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).