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

C11H9Cl2NS — CID 16777896

IUPAC4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole
SMILESClCc1csc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H9Cl2NS/c12-6-10-7-15-11(14-10)5-8-1-3-9(13)4-2-8/h1-4,7H,5-6H2
InChIKeyJKOSBKMDYGIXOQ-UHFFFAOYSA-N
MW258.17 g/mol
LogP4.13
Rot. Bonds3

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

4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole (PubChem CID 16777896) has the molecular formula C11H9Cl2NS and a molecular weight of 258.17 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole
PubChem CID16777896
Molecular FormulaC11H9Cl2NS
Molecular Weight258.17 g/mol
Exact Mass256.98
IUPAC Name4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole
SMILESClCc1csc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H9Cl2NS/c12-6-10-7-15-11(14-10)5-8-1-3-9(13)4-2-8/h1-4,7H,5-6H2
InChIKeyJKOSBKMDYGIXOQ-UHFFFAOYSA-N
XLogP4.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 54.13
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 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole (CID 16777896) is 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole is ClCc1csc(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole?
The InChIKey is JKOSBKMDYGIXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NS/c12-6-10-7-15-11(14-10)5-8-1-3-9(13)4-2-8/h1-4,7H,5-6H2.
What are the key properties of 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole?
4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole has a molecular weight of 258.17 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 16777896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).