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

C13H12N2O4S — CID 90823430

IUPAC8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCCC#CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O
InChIInChI=1S/C13H12N2O4S/c1-3-4-5-6-14-10(16)8(2)11-15(13(14)19)7-9(20-11)12(17)18/h7H,3,6H2,1-2H3,(H,17,18)
InChIKeyXUNCRWQZBOWBIS-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.94
Rot. Bonds2

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

8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (PubChem CID 90823430) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
PubChem CID90823430
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCCC#CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O
InChIInChI=1S/C13H12N2O4S/c1-3-4-5-6-14-10(16)8(2)11-15(13(14)19)7-9(20-11)12(17)18/h7H,3,6H2,1-2H3,(H,17,18)
InChIKeyXUNCRWQZBOWBIS-UHFFFAOYSA-N
XLogP0.94
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (CID 90823430) is 8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is CCC#CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O.
What is the InChIKey of 8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is XUNCRWQZBOWBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-3-4-5-6-14-10(16)8(2)11-15(13(14)19)7-9(20-11)12(17)18/h7H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
8-methyl-5,7-dioxo-6-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 0.94, 2 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-pent-2-ynyl-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 90823430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).