2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole

C11H9BrClNS — CID 43152191

IUPAC2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C11H9BrClNS/c12-9-3-1-8(2-4-9)5-11-14-10(6-13)7-15-11/h1-4,7H,5-6H2
InChIKeyUBBFHMCDBARYEA-UHFFFAOYSA-N
MW302.62 g/mol
LogP4.24
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole

2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 43152191) has the molecular formula C11H9BrClNS and a molecular weight of 302.62 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID43152191
Molecular FormulaC11H9BrClNS
Molecular Weight302.62 g/mol
Exact Mass300.93
IUPAC Name2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C11H9BrClNS/c12-9-3-1-8(2-4-9)5-11-14-10(6-13)7-15-11/h1-4,7H,5-6H2
InChIKeyUBBFHMCDBARYEA-UHFFFAOYSA-N
XLogP4.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.62
LogP ≤ 54.24
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-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole (CID 43152191) is 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is UBBFHMCDBARYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNS/c12-9-3-1-8(2-4-9)5-11-14-10(6-13)7-15-11/h1-4,7H,5-6H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole?
2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 302.62 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 43152191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).