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

C12H12N2O4S — CID 90785271

IUPAC6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCC=CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O
InChIInChI=1S/C12H12N2O4S/c1-3-4-5-13-9(15)7(2)10-14(12(13)18)6-8(19-10)11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyQYEPEXMRKOSKMP-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.11
Rot. Bonds3

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

6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (PubChem CID 90785271) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
PubChem CID90785271
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCC=CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O
InChIInChI=1S/C12H12N2O4S/c1-3-4-5-13-9(15)7(2)10-14(12(13)18)6-8(19-10)11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyQYEPEXMRKOSKMP-UHFFFAOYSA-N
XLogP1.11
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.11
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 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (CID 90785271) is 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is CC=CCn1c(=O)c(C)c2sc(C(=O)O)cn2c1=O.
What is the InChIKey of 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is QYEPEXMRKOSKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-3-4-5-13-9(15)7(2)10-14(12(13)18)6-8(19-10)11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17).
What are the key properties of 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-enyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 90785271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).