(2-bromo-1,3-thiazol-4-yl) formate

C4H2BrNO2S — CID 88857719

IUPAC(2-bromo-1,3-thiazol-4-yl) formate
SMILESO=COc1csc(Br)n1
InChIInChI=1S/C4H2BrNO2S/c5-4-6-3(1-9-4)8-2-7/h1-2H
InChIKeyDEDMSMVMKWVFJZ-UHFFFAOYSA-N
MW208.04 g/mol
LogP1.44
Rot. Bonds2

About (2-bromo-1,3-thiazol-4-yl) formate

(2-bromo-1,3-thiazol-4-yl) formate (PubChem CID 88857719) has the molecular formula C4H2BrNO2S and a molecular weight of 208.04 g/mol. Its IUPAC name is (2-bromo-1,3-thiazol-4-yl) formate.

Molecular Properties

Compound Name(2-bromo-1,3-thiazol-4-yl) formate
PubChem CID88857719
Molecular FormulaC4H2BrNO2S
Molecular Weight208.04 g/mol
Exact Mass206.90
IUPAC Name(2-bromo-1,3-thiazol-4-yl) formate
SMILESO=COc1csc(Br)n1
InChIInChI=1S/C4H2BrNO2S/c5-4-6-3(1-9-4)8-2-7/h1-2H
InChIKeyDEDMSMVMKWVFJZ-UHFFFAOYSA-N
XLogP1.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-bromo-1,3-thiazol-4-yl) formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1,3-thiazol-4-yl) formate?
The IUPAC name of (2-bromo-1,3-thiazol-4-yl) formate (CID 88857719) is (2-bromo-1,3-thiazol-4-yl) formate.
What is the SMILES notation for (2-bromo-1,3-thiazol-4-yl) formate?
The canonical SMILES for (2-bromo-1,3-thiazol-4-yl) formate is O=COc1csc(Br)n1.
What is the InChIKey of (2-bromo-1,3-thiazol-4-yl) formate?
The InChIKey is DEDMSMVMKWVFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO2S/c5-4-6-3(1-9-4)8-2-7/h1-2H.
What are the key properties of (2-bromo-1,3-thiazol-4-yl) formate?
(2-bromo-1,3-thiazol-4-yl) formate has a molecular weight of 208.04 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1,3-thiazol-4-yl) formate is sourced from PubChem (CID 88857719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).