5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole

C14H15BrClNS — CID 66043151

IUPAC5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CBr)Cc2ccccc2Cl)s1
InChIInChI=1S/C14H15BrClNS/c1-10-17-9-13(18-10)7-11(8-15)6-12-4-2-3-5-14(12)16/h2-5,9,11H,6-8H2,1H3
InChIKeyZBWKFLMFVWDYNH-UHFFFAOYSA-N
MW344.71 g/mol
LogP4.90
Rot. Bonds5

About 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole

5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole (PubChem CID 66043151) has the molecular formula C14H15BrClNS and a molecular weight of 344.71 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole
PubChem CID66043151
Molecular FormulaC14H15BrClNS
Molecular Weight344.71 g/mol
Exact Mass342.98
IUPAC Name5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CBr)Cc2ccccc2Cl)s1
InChIInChI=1S/C14H15BrClNS/c1-10-17-9-13(18-10)7-11(8-15)6-12-4-2-3-5-14(12)16/h2-5,9,11H,6-8H2,1H3
InChIKeyZBWKFLMFVWDYNH-UHFFFAOYSA-N
XLogP4.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 54.90
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-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole (CID 66043151) is 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole is Cc1ncc(CC(CBr)Cc2ccccc2Cl)s1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole?
The InChIKey is ZBWKFLMFVWDYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNS/c1-10-17-9-13(18-10)7-11(8-15)6-12-4-2-3-5-14(12)16/h2-5,9,11H,6-8H2,1H3.
What are the key properties of 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole?
5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole has a molecular weight of 344.71 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 66043151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).