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

C12H10N2O4S — CID 91395080

IUPAC6-but-2-ynyl-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/C12H10N2O4S/c1-3-4-5-13-9(15)7(2)10-14(12(13)18)6-8(19-10)11(16)17/h6H,5H2,1-2H3,(H,16,17)
InChIKeyNHKPWSLHQSHAML-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.55
Rot. Bonds2

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

6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (PubChem CID 91395080) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
PubChem CID91395080
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name6-but-2-ynyl-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/C12H10N2O4S/c1-3-4-5-13-9(15)7(2)10-14(12(13)18)6-8(19-10)11(16)17/h6H,5H2,1-2H3,(H,16,17)
InChIKeyNHKPWSLHQSHAML-UHFFFAOYSA-N
XLogP0.55
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.55
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 6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (CID 91395080) is 6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-but-2-ynyl-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-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is NHKPWSLHQSHAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-3-4-5-13-9(15)7(2)10-14(12(13)18)6-8(19-10)11(16)17/h6H,5H2,1-2H3,(H,16,17).
What are the key properties of 6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-ynyl-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 91395080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).