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

C13H14ClNS — CID 82087848

IUPAC4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1ccc(Cc2nc(CCl)cs2)c(C)c1
InChIInChI=1S/C13H14ClNS/c1-9-3-4-11(10(2)5-9)6-13-15-12(7-14)8-16-13/h3-5,8H,6-7H2,1-2H3
InChIKeyCWLUQINEJBQVRD-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.09
Rot. Bonds3

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

4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole (PubChem CID 82087848) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole
PubChem CID82087848
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1ccc(Cc2nc(CCl)cs2)c(C)c1
InChIInChI=1S/C13H14ClNS/c1-9-3-4-11(10(2)5-9)6-13-15-12(7-14)8-16-13/h3-5,8H,6-7H2,1-2H3
InChIKeyCWLUQINEJBQVRD-UHFFFAOYSA-N
XLogP4.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.09
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

4-(chloromethyl)-2-[3-(2,5-dimethylphenoxy)propyl]-1,3-thiazole
CID 43138105
4-(chloromethyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 82179844
2-[4-[(2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 82086302
4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 66112549
4-(chloromethyl)-N-(2,5-dimethylphenyl)-1,3-thiazol-2-amine
CID 82179805
4-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3-thiazole
CID 107511968
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole
CID 63548837
4-(chloromethyl)-2-[3-(2-fluoro-5-methylphenoxy)propyl]-1,3-thiazole
CID 64856397
4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole
CID 60863894
[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]methanamine
CID 62330445
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 43320104

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole (CID 82087848) is 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole is Cc1ccc(Cc2nc(CCl)cs2)c(C)c1.
What is the InChIKey of 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole?
The InChIKey is CWLUQINEJBQVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-9-3-4-11(10(2)5-9)6-13-15-12(7-14)8-16-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole?
4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole has a molecular weight of 251.78 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 82087848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).