1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

C11H11N3O4S — CID 79876462

IUPAC1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1csc(CCn2cc(C(=O)O)c(=O)[nH]c2=O)n1
InChIInChI=1S/C11H11N3O4S/c1-6-5-19-8(12-6)2-3-14-4-7(10(16)17)9(15)13-11(14)18/h4-5H,2-3H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyAYQHHYWATKSDGP-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.24
Rot. Bonds4

About 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79876462) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79876462
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1csc(CCn2cc(C(=O)O)c(=O)[nH]c2=O)n1
InChIInChI=1S/C11H11N3O4S/c1-6-5-19-8(12-6)2-3-14-4-7(10(16)17)9(15)13-11(14)18/h4-5H,2-3H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyAYQHHYWATKSDGP-UHFFFAOYSA-N
XLogP0.24
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 79876462) is 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1csc(CCn2cc(C(=O)O)c(=O)[nH]c2=O)n1.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is AYQHHYWATKSDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-6-5-19-8(12-6)2-3-14-4-7(10(16)17)9(15)13-11(14)18/h4-5H,2-3H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79876462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).