5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole

C14H15Cl2NS — CID 79446966

IUPAC5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CCl)(CCl)c2ccccc2)s1
InChIInChI=1S/C14H15Cl2NS/c1-11-17-8-13(18-11)7-14(9-15,10-16)12-5-3-2-4-6-12/h2-6,8H,7,9-10H2,1H3
InChIKeyDBUHZBFKBXFBMT-UHFFFAOYSA-N
MW300.25 g/mol
LogP4.41
Rot. Bonds5

About 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole

5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole (PubChem CID 79446966) has the molecular formula C14H15Cl2NS and a molecular weight of 300.25 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole
PubChem CID79446966
Molecular FormulaC14H15Cl2NS
Molecular Weight300.25 g/mol
Exact Mass299.03
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CCl)(CCl)c2ccccc2)s1
InChIInChI=1S/C14H15Cl2NS/c1-11-17-8-13(18-11)7-14(9-15,10-16)12-5-3-2-4-6-12/h2-6,8H,7,9-10H2,1H3
InChIKeyDBUHZBFKBXFBMT-UHFFFAOYSA-N
XLogP4.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole (CID 79446966) is 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole is Cc1ncc(CC(CCl)(CCl)c2ccccc2)s1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole?
The InChIKey is DBUHZBFKBXFBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NS/c1-11-17-8-13(18-11)7-14(9-15,10-16)12-5-3-2-4-6-12/h2-6,8H,7,9-10H2,1H3.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole?
5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole has a molecular weight of 300.25 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 79446966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).