5-(2-bromo-1-chloroethyl)-1,3-thiazole

C5H5BrClNS — CID 175180099

IUPAC5-(2-bromo-1-chloroethyl)-1,3-thiazole
SMILESClC(CBr)c1cncs1
InChIInChI=1S/C5H5BrClNS/c6-1-4(7)5-2-8-3-9-5/h2-4H,1H2
InChIKeyHJRPWNMMZMPQFT-UHFFFAOYSA-N
MW226.53 g/mol
LogP2.82
Rot. Bonds2

About 5-(2-bromo-1-chloroethyl)-1,3-thiazole

5-(2-bromo-1-chloroethyl)-1,3-thiazole (PubChem CID 175180099) has the molecular formula C5H5BrClNS and a molecular weight of 226.53 g/mol. Its IUPAC name is 5-(2-bromo-1-chloroethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(2-bromo-1-chloroethyl)-1,3-thiazole
PubChem CID175180099
Molecular FormulaC5H5BrClNS
Molecular Weight226.53 g/mol
Exact Mass224.90
IUPAC Name5-(2-bromo-1-chloroethyl)-1,3-thiazole
SMILESClC(CBr)c1cncs1
InChIInChI=1S/C5H5BrClNS/c6-1-4(7)5-2-8-3-9-5/h2-4H,1H2
InChIKeyHJRPWNMMZMPQFT-UHFFFAOYSA-N
XLogP2.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(2-bromo-1-chloroethyl)-1,3-thiazole?
The IUPAC name of 5-(2-bromo-1-chloroethyl)-1,3-thiazole (CID 175180099) is 5-(2-bromo-1-chloroethyl)-1,3-thiazole.
What is the SMILES notation for 5-(2-bromo-1-chloroethyl)-1,3-thiazole?
The canonical SMILES for 5-(2-bromo-1-chloroethyl)-1,3-thiazole is ClC(CBr)c1cncs1.
What is the InChIKey of 5-(2-bromo-1-chloroethyl)-1,3-thiazole?
The InChIKey is HJRPWNMMZMPQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrClNS/c6-1-4(7)5-2-8-3-9-5/h2-4H,1H2.
What are the key properties of 5-(2-bromo-1-chloroethyl)-1,3-thiazole?
5-(2-bromo-1-chloroethyl)-1,3-thiazole has a molecular weight of 226.53 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-1-chloroethyl)-1,3-thiazole is sourced from PubChem (CID 175180099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).