8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid

C13H14N2O4S — CID 91513365

IUPAC8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCC(C)=CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O
InChIInChI=1S/C13H14N2O4S/c1-7(2)4-5-14-10(16)8(3)11-15(13(14)19)6-9(20-11)12(17)18/h4,6H,5H2,1-3H3,(H,17,18)
InChIKeyYZNKEWBEYCVGQH-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.50
Rot. Bonds3

About 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid

8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (PubChem CID 91513365) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
PubChem CID91513365
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCC(C)=CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O
InChIInChI=1S/C13H14N2O4S/c1-7(2)4-5-14-10(16)8(3)11-15(13(14)19)6-9(20-11)12(17)18/h4,6H,5H2,1-3H3,(H,17,18)
InChIKeyYZNKEWBEYCVGQH-UHFFFAOYSA-N
XLogP1.50
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (CID 91513365) is 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is CC(C)=CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O.
What is the InChIKey of 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is YZNKEWBEYCVGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-7(2)4-5-14-10(16)8(3)11-15(13(14)19)6-9(20-11)12(17)18/h4,6H,5H2,1-3H3,(H,17,18).
What are the key properties of 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 91513365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).