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

C11H9BrClNS — CID 62828961

IUPAC2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(Cc2ccccc2Br)n1
InChIInChI=1S/C11H9BrClNS/c12-10-4-2-1-3-8(10)5-11-14-9(6-13)7-15-11/h1-4,7H,5-6H2
InChIKeyPLXSXPDFVYTBBB-UHFFFAOYSA-N
MW302.62 g/mol
LogP4.24
Rot. Bonds3

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

2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 62828961) has the molecular formula C11H9BrClNS and a molecular weight of 302.62 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID62828961
Molecular FormulaC11H9BrClNS
Molecular Weight302.62 g/mol
Exact Mass300.93
IUPAC Name2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(Cc2ccccc2Br)n1
InChIInChI=1S/C11H9BrClNS/c12-10-4-2-1-3-8(10)5-11-14-9(6-13)7-15-11/h1-4,7H,5-6H2
InChIKeyPLXSXPDFVYTBBB-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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Related Compounds

CID 236969
CID 236969
CID 12698563
CID 12698563
CID 16777896
CID 16777896
CID 12208296
CID 12208296
CID 16243675
CID 16243675
CID 22557361
CID 22557361
CID 54593857
CID 54593857
CID 3015874
CID 3015874
CID 605121
CID 605121
CID 620138
CID 620138
CID 5966264
CID 5966264
CID 4961959
CID 4961959

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole (CID 62828961) is 2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(Cc2ccccc2Br)n1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is PLXSXPDFVYTBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNS/c12-10-4-2-1-3-8(10)5-11-14-9(6-13)7-15-11/h1-4,7H,5-6H2.
What are the key properties of 2-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole?
2-[(2-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-[(2-bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 62828961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).