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

C11H10ClNS — CID 3015874

IUPAC2-benzyl-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C11H10ClNS/c12-7-10-8-14-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyOBQYFPBESLPHHK-UHFFFAOYSA-N
MW223.73 g/mol
LogP3.47
Rot. Bonds3

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

2-benzyl-4-(chloromethyl)-1,3-thiazole (PubChem CID 3015874) has the molecular formula C11H10ClNS and a molecular weight of 223.73 g/mol. Its IUPAC name is 2-benzyl-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-benzyl-4-(chloromethyl)-1,3-thiazole
PubChem CID3015874
Molecular FormulaC11H10ClNS
Molecular Weight223.73 g/mol
Exact Mass223.02
IUPAC Name2-benzyl-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C11H10ClNS/c12-7-10-8-14-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyOBQYFPBESLPHHK-UHFFFAOYSA-N
XLogP3.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 53.47
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

2-Methyl-4-phenyl-1,3-thiazole
CID 584377
4-(Chloromethyl)-2-(4-chlorophenyl)-1,3-thiazole
CID 610297
4-(Chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole hydrochloride
CID 15945191
Thiazole, 2-methyl-4-(2-phenylethynyl)-
CID 10921526
4-(Chloromethyl)-2-phenyl-1,3-thiazole
CID 236969
2-Methyl-4-(4-methylphenyl)-1,3-thiazole
CID 667561
2-Chloro-4-phenylthiazole
CID 2761359
4-(Chloromethyl)-2-(2-chlorophenyl)-1,3-thiazole
CID 2063595
4-Methyl-2-phenylethynyl-thiazole
CID 11769507
4-(4-Chlorophenyl)-2-methyl-1,3-thiazole
CID 698890
(4-Phenyl-1,3-thiazol-2-yl)acetonitrile
CID 704539
2-Ethynyl-4-phenylthiazole
CID 85534592

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-benzyl-4-(chloromethyl)-1,3-thiazole (CID 3015874) is 2-benzyl-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-benzyl-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-benzyl-4-(chloromethyl)-1,3-thiazole is ClCc1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-4-(chloromethyl)-1,3-thiazole?
The InChIKey is OBQYFPBESLPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS/c12-7-10-8-14-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 2-benzyl-4-(chloromethyl)-1,3-thiazole?
2-benzyl-4-(chloromethyl)-1,3-thiazole has a molecular weight of 223.73 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 3015874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).