5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole

C13H12Cl3NS — CID 112645419

IUPAC5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole
SMILESClCC(CCl)(Cc1cncs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12Cl3NS/c14-7-13(8-15,5-12-6-17-9-18-12)10-1-3-11(16)4-2-10/h1-4,6,9H,5,7-8H2
InChIKeyGAURRHAACFQIOV-UHFFFAOYSA-N
MW320.67 g/mol
LogP4.75
Rot. Bonds5

About 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole

5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole (PubChem CID 112645419) has the molecular formula C13H12Cl3NS and a molecular weight of 320.67 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole
PubChem CID112645419
Molecular FormulaC13H12Cl3NS
Molecular Weight320.67 g/mol
Exact Mass318.98
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole
SMILESClCC(CCl)(Cc1cncs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12Cl3NS/c14-7-13(8-15,5-12-6-17-9-18-12)10-1-3-11(16)4-2-10/h1-4,6,9H,5,7-8H2
InChIKeyGAURRHAACFQIOV-UHFFFAOYSA-N
XLogP4.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.67
LogP ≤ 54.75
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-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole (CID 112645419) is 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole is ClCC(CCl)(Cc1cncs1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole?
The InChIKey is GAURRHAACFQIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NS/c14-7-13(8-15,5-12-6-17-9-18-12)10-1-3-11(16)4-2-10/h1-4,6,9H,5,7-8H2.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole?
5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole has a molecular weight of 320.67 g/mol, XLogP of 4.75, 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-(4-chlorophenyl)propyl]-1,3-thiazole is sourced from PubChem (CID 112645419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).