2-bromo-1,3-thiazole;methyl formate

C5H6BrNO2S — CID 174877080

IUPAC2-bromo-1,3-thiazole;methyl formate
SMILESBrc1nccs1.COC=O
InChIInChI=1S/C3H2BrNS.C2H4O2/c4-3-5-1-2-6-3;1-4-2-3/h1-2H;2H,1H3
InChIKeyNBQMFBYPPPJIMB-UHFFFAOYSA-N
MW224.08 g/mol
LogP1.69
Rot. Bonds1

About 2-bromo-1,3-thiazole;methyl formate

2-bromo-1,3-thiazole;methyl formate (PubChem CID 174877080) has the molecular formula C5H6BrNO2S and a molecular weight of 224.08 g/mol. Its IUPAC name is 2-bromo-1,3-thiazole;methyl formate.

Molecular Properties

Compound Name2-bromo-1,3-thiazole;methyl formate
PubChem CID174877080
Molecular FormulaC5H6BrNO2S
Molecular Weight224.08 g/mol
Exact Mass222.93
IUPAC Name2-bromo-1,3-thiazole;methyl formate
SMILESBrc1nccs1.COC=O
InChIInChI=1S/C3H2BrNS.C2H4O2/c4-3-5-1-2-6-3;1-4-2-3/h1-2H;2H,1H3
InChIKeyNBQMFBYPPPJIMB-UHFFFAOYSA-N
XLogP1.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.08
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-thiazole;methyl formate?
The IUPAC name of 2-bromo-1,3-thiazole;methyl formate (CID 174877080) is 2-bromo-1,3-thiazole;methyl formate.
What is the SMILES notation for 2-bromo-1,3-thiazole;methyl formate?
The canonical SMILES for 2-bromo-1,3-thiazole;methyl formate is Brc1nccs1.COC=O.
What is the InChIKey of 2-bromo-1,3-thiazole;methyl formate?
The InChIKey is NBQMFBYPPPJIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrNS.C2H4O2/c4-3-5-1-2-6-3;1-4-2-3/h1-2H;2H,1H3.
What are the key properties of 2-bromo-1,3-thiazole;methyl formate?
2-bromo-1,3-thiazole;methyl formate has a molecular weight of 224.08 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-thiazole;methyl formate is sourced from PubChem (CID 174877080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).