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

C13H14ClNS — CID 59823745

IUPAC5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole
SMILESCc1cccc(Cc2nc(C)c(CCl)s2)c1
InChIInChI=1S/C13H14ClNS/c1-9-4-3-5-11(6-9)7-13-15-10(2)12(8-14)16-13/h3-6H,7-8H2,1-2H3
InChIKeyZHUVXVFMLXSZND-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.09
Rot. Bonds3

About 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole

5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole (PubChem CID 59823745) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole
PubChem CID59823745
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole
SMILESCc1cccc(Cc2nc(C)c(CCl)s2)c1
InChIInChI=1S/C13H14ClNS/c1-9-4-3-5-11(6-9)7-13-15-10(2)12(8-14)16-13/h3-6H,7-8H2,1-2H3
InChIKeyZHUVXVFMLXSZND-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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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole (CID 59823745) is 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole is Cc1cccc(Cc2nc(C)c(CCl)s2)c1.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole?
The InChIKey is ZHUVXVFMLXSZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-9-4-3-5-11(6-9)7-13-15-10(2)12(8-14)16-13/h3-6H,7-8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole?
5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)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 5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 59823745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).