5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole

C5H5BrClNS — CID 12790770

IUPAC5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole
SMILESCc1nc(CCl)c(Br)s1
InChIInChI=1S/C5H5BrClNS/c1-3-8-4(2-7)5(6)9-3/h2H2,1H3
InChIKeyGJQPFIDRAOLEMH-UHFFFAOYSA-N
MW226.53 g/mol
LogP2.95
Rot. Bonds1

About 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole

5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole (PubChem CID 12790770) has the molecular formula C5H5BrClNS and a molecular weight of 226.53 g/mol. Its IUPAC name is 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole
PubChem CID12790770
Molecular FormulaC5H5BrClNS
Molecular Weight226.53 g/mol
Exact Mass224.90
IUPAC Name5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole
SMILESCc1nc(CCl)c(Br)s1
InChIInChI=1S/C5H5BrClNS/c1-3-8-4(2-7)5(6)9-3/h2H2,1H3
InChIKeyGJQPFIDRAOLEMH-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole?
The IUPAC name of 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole (CID 12790770) is 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole?
The canonical SMILES for 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole is Cc1nc(CCl)c(Br)s1.
What is the InChIKey of 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole?
The InChIKey is GJQPFIDRAOLEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrClNS/c1-3-8-4(2-7)5(6)9-3/h2H2,1H3.
What are the key properties of 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole?
5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole has a molecular weight of 226.53 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(chloromethyl)-2-methyl-1,3-thiazole is sourced from PubChem (CID 12790770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).