8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid

C13H16N2O4S — CID 91099125

IUPAC8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCCC(CC)n1c(=O)c(C)c2sc(C(=O)O)cn2c1=O
InChIInChI=1S/C13H16N2O4S/c1-4-8(5-2)15-10(16)7(3)11-14(13(15)19)6-9(20-11)12(17)18/h6,8H,4-5H2,1-3H3,(H,17,18)
InChIKeyMZCNANPCYGAYDI-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.89
Rot. Bonds4

About 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid

8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (PubChem CID 91099125) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
PubChem CID91099125
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCCC(CC)n1c(=O)c(C)c2sc(C(=O)O)cn2c1=O
InChIInChI=1S/C13H16N2O4S/c1-4-8(5-2)15-10(16)7(3)11-14(13(15)19)6-9(20-11)12(17)18/h6,8H,4-5H2,1-3H3,(H,17,18)
InChIKeyMZCNANPCYGAYDI-UHFFFAOYSA-N
XLogP1.89
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (CID 91099125) is 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is CCC(CC)n1c(=O)c(C)c2sc(C(=O)O)cn2c1=O.
What is the InChIKey of 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is MZCNANPCYGAYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-4-8(5-2)15-10(16)7(3)11-14(13(15)19)6-9(20-11)12(17)18/h6,8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5,7-dioxo-6-pentan-3-yl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 91099125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).