2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole

C10H7BrClNS — CID 4961959

IUPAC2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C10H7BrClNS/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10/h1-4,6H,5H2
InChIKeyATQRRFWNSXNVMD-UHFFFAOYSA-N
MW288.60 g/mol
LogP4.31
Rot. Bonds2

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

2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole (PubChem CID 4961959) has the molecular formula C10H7BrClNS and a molecular weight of 288.60 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole
PubChem CID4961959
Molecular FormulaC10H7BrClNS
Molecular Weight288.60 g/mol
Exact Mass286.92
IUPAC Name2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C10H7BrClNS/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10/h1-4,6H,5H2
InChIKeyATQRRFWNSXNVMD-UHFFFAOYSA-N
XLogP4.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.60
LogP ≤ 54.31
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-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole (CID 4961959) is 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole is ClCc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole?
The InChIKey is ATQRRFWNSXNVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNS/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10/h1-4,6H,5H2.
What are the key properties of 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole?
2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole has a molecular weight of 288.60 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 4961959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).