ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C10H9BrN2O3S — CID 22397189

IUPACethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2sc(CBr)cn2c1=O
InChIInChI=1S/C10H9BrN2O3S/c1-2-16-9(15)7-4-12-10-13(8(7)14)5-6(3-11)17-10/h4-5H,2-3H2,1H3
InChIKeyHLHVPHYZPYNGMW-UHFFFAOYSA-N
MW317.16 g/mol
LogP1.83
Rot. Bonds3

About ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22397189) has the molecular formula C10H9BrN2O3S and a molecular weight of 317.16 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID22397189
Molecular FormulaC10H9BrN2O3S
Molecular Weight317.16 g/mol
Exact Mass315.95
IUPAC Nameethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2sc(CBr)cn2c1=O
InChIInChI=1S/C10H9BrN2O3S/c1-2-16-9(15)7-4-12-10-13(8(7)14)5-6(3-11)17-10/h4-5H,2-3H2,1H3
InChIKeyHLHVPHYZPYNGMW-UHFFFAOYSA-N
XLogP1.83
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22397189) is ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2sc(CBr)cn2c1=O.
What is the InChIKey of ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HLHVPHYZPYNGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O3S/c1-2-16-9(15)7-4-12-10-13(8(7)14)5-6(3-11)17-10/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 317.16 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22397189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).