2-bromo-4-(1-chloroethyl)-1,3-thiazole

C5H5BrClNS — CID 119090615

IUPAC2-bromo-4-(1-chloroethyl)-1,3-thiazole
SMILESCC(Cl)c1csc(Br)n1
InChIInChI=1S/C5H5BrClNS/c1-3(7)4-2-9-5(6)8-4/h2-3H,1H3
InChIKeyILTCVZVAGHVHEE-UHFFFAOYSA-N
MW226.53 g/mol
LogP3.21
Rot. Bonds1

About 2-bromo-4-(1-chloroethyl)-1,3-thiazole

2-bromo-4-(1-chloroethyl)-1,3-thiazole (PubChem CID 119090615) has the molecular formula C5H5BrClNS and a molecular weight of 226.53 g/mol. Its IUPAC name is 2-bromo-4-(1-chloroethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-4-(1-chloroethyl)-1,3-thiazole
PubChem CID119090615
Molecular FormulaC5H5BrClNS
Molecular Weight226.53 g/mol
Exact Mass224.90
IUPAC Name2-bromo-4-(1-chloroethyl)-1,3-thiazole
SMILESCC(Cl)c1csc(Br)n1
InChIInChI=1S/C5H5BrClNS/c1-3(7)4-2-9-5(6)8-4/h2-3H,1H3
InChIKeyILTCVZVAGHVHEE-UHFFFAOYSA-N
XLogP3.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.53
LogP ≤ 53.21
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 2-bromo-4-(1-chloroethyl)-1,3-thiazole?
The IUPAC name of 2-bromo-4-(1-chloroethyl)-1,3-thiazole (CID 119090615) is 2-bromo-4-(1-chloroethyl)-1,3-thiazole.
What is the SMILES notation for 2-bromo-4-(1-chloroethyl)-1,3-thiazole?
The canonical SMILES for 2-bromo-4-(1-chloroethyl)-1,3-thiazole is CC(Cl)c1csc(Br)n1.
What is the InChIKey of 2-bromo-4-(1-chloroethyl)-1,3-thiazole?
The InChIKey is ILTCVZVAGHVHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrClNS/c1-3(7)4-2-9-5(6)8-4/h2-3H,1H3.
What are the key properties of 2-bromo-4-(1-chloroethyl)-1,3-thiazole?
2-bromo-4-(1-chloroethyl)-1,3-thiazole has a molecular weight of 226.53 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-chloroethyl)-1,3-thiazole is sourced from PubChem (CID 119090615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).