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

C12H15N3O5S — CID 63790643

IUPAC3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H15N3O5S/c1-2-10-15(7(5-21-10)11(18)19)9(17)4-6-3-8(16)14-12(20)13-6/h3,7,10H,2,4-5H2,1H3,(H,18,19)(H2,13,14,16,20)
InChIKeyWXXZJVMFWATDFL-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.63
Rot. Bonds4

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

3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790643) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790643
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H15N3O5S/c1-2-10-15(7(5-21-10)11(18)19)9(17)4-6-3-8(16)14-12(20)13-6/h3,7,10H,2,4-5H2,1H3,(H,18,19)(H2,13,14,16,20)
InChIKeyWXXZJVMFWATDFL-UHFFFAOYSA-N
XLogP-0.63
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63790643) is 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WXXZJVMFWATDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-2-10-15(7(5-21-10)11(18)19)9(17)4-6-3-8(16)14-12(20)13-6/h3,7,10H,2,4-5H2,1H3,(H,18,19)(H2,13,14,16,20).
What are the key properties of 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).