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

C17H15ClN2S — CID 28709994

IUPAC5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole
SMILESCc1ccc(C)c(-c2nc(-c3ccccn3)sc2CCl)c1
InChIInChI=1S/C17H15ClN2S/c1-11-6-7-12(2)13(9-11)16-15(10-18)21-17(20-16)14-5-3-4-8-19-14/h3-9H,10H2,1-2H3
InChIKeyRPNZXVLCJDAURM-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.23
Rot. Bonds3

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

5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole (PubChem CID 28709994) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole
PubChem CID28709994
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole
SMILESCc1ccc(C)c(-c2nc(-c3ccccn3)sc2CCl)c1
InChIInChI=1S/C17H15ClN2S/c1-11-6-7-12(2)13(9-11)16-15(10-18)21-17(20-16)14-5-3-4-8-19-14/h3-9H,10H2,1-2H3
InChIKeyRPNZXVLCJDAURM-UHFFFAOYSA-N
XLogP5.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole (CID 28709994) is 5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole is Cc1ccc(C)c(-c2nc(-c3ccccn3)sc2CCl)c1.
What is the InChIKey of 5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole?
The InChIKey is RPNZXVLCJDAURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c1-11-6-7-12(2)13(9-11)16-15(10-18)21-17(20-16)14-5-3-4-8-19-14/h3-9H,10H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole?
5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole has a molecular weight of 314.84 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(2,5-dimethylphenyl)-2-pyridin-2-yl-1,3-thiazole is sourced from PubChem (CID 28709994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).