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

C12H12ClNS — CID 2466774

IUPAC4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole
SMILESCCc1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C12H12ClNS/c1-2-9-3-5-10(6-4-9)12-14-11(7-13)8-15-12/h3-6,8H,2,7H2,1H3
InChIKeyLGPBFPAIFFOHBF-UHFFFAOYSA-N
MW237.76 g/mol
LogP4.11
Rot. Bonds3

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

4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole (PubChem CID 2466774) has the molecular formula C12H12ClNS and a molecular weight of 237.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole
PubChem CID2466774
Molecular FormulaC12H12ClNS
Molecular Weight237.76 g/mol
Exact Mass237.04
IUPAC Name4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole
SMILESCCc1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C12H12ClNS/c1-2-9-3-5-10(6-4-9)12-14-11(7-13)8-15-12/h3-6,8H,2,7H2,1H3
InChIKeyLGPBFPAIFFOHBF-UHFFFAOYSA-N
XLogP4.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.76
LogP ≤ 54.11
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-ethylphenyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole (CID 2466774) is 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole is CCc1ccc(-c2nc(CCl)cs2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole?
The InChIKey is LGPBFPAIFFOHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS/c1-2-9-3-5-10(6-4-9)12-14-11(7-13)8-15-12/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole?
4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole has a molecular weight of 237.76 g/mol, XLogP of 4.11, 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-ethylphenyl)-1,3-thiazole is sourced from PubChem (CID 2466774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).