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

C11H10ClNS — CID 46784136

IUPAC2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(CCl)n2)cc1
InChIInChI=1S/C11H10ClNS/c1-8-2-4-9(5-3-8)10-7-14-11(6-12)13-10/h2-5,7H,6H2,1H3
InChIKeyOCCQMMOOYUNWAB-UHFFFAOYSA-N
MW223.73 g/mol
LogP3.86
Rot. Bonds2

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

2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 46784136) has the molecular formula C11H10ClNS and a molecular weight of 223.73 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole
PubChem CID46784136
Molecular FormulaC11H10ClNS
Molecular Weight223.73 g/mol
Exact Mass223.02
IUPAC Name2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(CCl)n2)cc1
InChIInChI=1S/C11H10ClNS/c1-8-2-4-9(5-3-8)10-7-14-11(6-12)13-10/h2-5,7H,6H2,1H3
InChIKeyOCCQMMOOYUNWAB-UHFFFAOYSA-N
XLogP3.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 53.86
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-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole (CID 46784136) is 2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2csc(CCl)n2)cc1.
What is the InChIKey of 2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is OCCQMMOOYUNWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS/c1-8-2-4-9(5-3-8)10-7-14-11(6-12)13-10/h2-5,7H,6H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole?
2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 223.73 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 46784136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).