butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate

C11H12N2O3S — CID 57076477

IUPACbutyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCCCOC(=O)c1cc(=O)nc2sccn12
InChIInChI=1S/C11H12N2O3S/c1-2-3-5-16-10(15)8-7-9(14)12-11-13(8)4-6-17-11/h4,6-7H,2-3,5H2,1H3
InChIKeyCKZRJIAZNQBBRS-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.71
Rot. Bonds4

About butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate

butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 57076477) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID57076477
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Namebutyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCCCOC(=O)c1cc(=O)nc2sccn12
InChIInChI=1S/C11H12N2O3S/c1-2-3-5-16-10(15)8-7-9(14)12-11-13(8)4-6-17-11/h4,6-7H,2-3,5H2,1H3
InChIKeyCKZRJIAZNQBBRS-UHFFFAOYSA-N
XLogP1.71
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate (CID 57076477) is butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate is CCCCOC(=O)c1cc(=O)nc2sccn12.
What is the InChIKey of butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is CKZRJIAZNQBBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-2-3-5-16-10(15)8-7-9(14)12-11-13(8)4-6-17-11/h4,6-7H,2-3,5H2,1H3.
What are the key properties of butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate?
butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 57076477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).