[2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate

C6H5Br2NO2S — CID 174682012

IUPAC[2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate
SMILESO=COCC(Br)c1scnc1Br
InChIInChI=1S/C6H5Br2NO2S/c7-4(1-11-3-10)5-6(8)9-2-12-5/h2-4H,1H2
InChIKeyNFWHOGWDLCTFOM-UHFFFAOYSA-N
MW314.99 g/mol
LogP2.51
Rot. Bonds4

About [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate

[2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate (PubChem CID 174682012) has the molecular formula C6H5Br2NO2S and a molecular weight of 314.99 g/mol. Its IUPAC name is [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate.

Molecular Properties

Compound Name[2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate
PubChem CID174682012
Molecular FormulaC6H5Br2NO2S
Molecular Weight314.99 g/mol
Exact Mass312.84
IUPAC Name[2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate
SMILESO=COCC(Br)c1scnc1Br
InChIInChI=1S/C6H5Br2NO2S/c7-4(1-11-3-10)5-6(8)9-2-12-5/h2-4H,1H2
InChIKeyNFWHOGWDLCTFOM-UHFFFAOYSA-N
XLogP2.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.99
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate?
The IUPAC name of [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate (CID 174682012) is [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate.
What is the SMILES notation for [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate?
The canonical SMILES for [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate is O=COCC(Br)c1scnc1Br.
What is the InChIKey of [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate?
The InChIKey is NFWHOGWDLCTFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2NO2S/c7-4(1-11-3-10)5-6(8)9-2-12-5/h2-4H,1H2.
What are the key properties of [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate?
[2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate has a molecular weight of 314.99 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate is sourced from PubChem (CID 174682012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).