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

C11H13N3O5S — CID 63792152

IUPAC3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C11H13N3O5S/c1-5-14(7(4-20-5)10(17)18)9(16)3-6-2-8(15)13-11(19)12-6/h2,5,7H,3-4H2,1H3,(H,17,18)(H2,12,13,15,19)
InChIKeyRTCQAYKINOIYDJ-UHFFFAOYSA-N
MW299.31 g/mol
LogP-1.02
Rot. Bonds3

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

3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792152) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792152
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C11H13N3O5S/c1-5-14(7(4-20-5)10(17)18)9(16)3-6-2-8(15)13-11(19)12-6/h2,5,7H,3-4H2,1H3,(H,17,18)(H2,12,13,15,19)
InChIKeyRTCQAYKINOIYDJ-UHFFFAOYSA-N
XLogP-1.02
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-1.02
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-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63792152) is 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(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-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RTCQAYKINOIYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-5-14(7(4-20-5)10(17)18)9(16)3-6-2-8(15)13-11(19)12-6/h2,5,7H,3-4H2,1H3,(H,17,18)(H2,12,13,15,19).
What are the key properties of 3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of -1.02, 3 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-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).