2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole

C13H14ClNS — CID 116867883

IUPAC2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole
SMILESCc1ccc(-c2nc(CCl)sc2C)cc1C
InChIInChI=1S/C13H14ClNS/c1-8-4-5-11(6-9(8)2)13-10(3)16-12(7-14)15-13/h4-6H,7H2,1-3H3
InChIKeyRCBOAXUQTUQNEM-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.47
Rot. Bonds2

About 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole

2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole (PubChem CID 116867883) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole
PubChem CID116867883
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole
SMILESCc1ccc(-c2nc(CCl)sc2C)cc1C
InChIInChI=1S/C13H14ClNS/c1-8-4-5-11(6-9(8)2)13-10(3)16-12(7-14)15-13/h4-6H,7H2,1-3H3
InChIKeyRCBOAXUQTUQNEM-UHFFFAOYSA-N
XLogP4.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.47
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

4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline
CID 39163851
N-[2-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]cyclopropanamine
CID 82103043
2-(chloromethyl)-5-methyl-4-(2,3,4-trimethylphenyl)-1,3-thiazole
CID 116867921
2-[4-(4-fluoro-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]ethanamine
CID 39353020
N-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126048866
[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9174296
N-(3,5-dichlorophenyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126055578
[4-(3-chloro-4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]methanol
CID 116867349
2-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-methylethanamine
CID 82103000
4-(3,4-dimethylphenyl)-5-methyl-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 126052604
N-(4-bromophenyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126054464
2-[5-methyl-4-(3-methylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 82106276

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole?
The IUPAC name of 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole (CID 116867883) is 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole?
The canonical SMILES for 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole is Cc1ccc(-c2nc(CCl)sc2C)cc1C.
What is the InChIKey of 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole?
The InChIKey is RCBOAXUQTUQNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-8-4-5-11(6-9(8)2)13-10(3)16-12(7-14)15-13/h4-6H,7H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole?
2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole has a molecular weight of 251.78 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 116867883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).