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

C12H11Cl2NS — CID 79434311

IUPAC4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole
SMILESClCC(Cc1cscn1)c1ccc(Cl)cc1
InChIInChI=1S/C12H11Cl2NS/c13-6-10(5-12-7-16-8-15-12)9-1-3-11(14)4-2-9/h1-4,7-8,10H,5-6H2
InChIKeyHFNHUPKIVKHJDC-UHFFFAOYSA-N
MW272.20 g/mol
LogP4.36
Rot. Bonds4

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

4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole (PubChem CID 79434311) has the molecular formula C12H11Cl2NS and a molecular weight of 272.20 g/mol. Its IUPAC name is 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole
PubChem CID79434311
Molecular FormulaC12H11Cl2NS
Molecular Weight272.20 g/mol
Exact Mass271.00
IUPAC Name4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole
SMILESClCC(Cc1cscn1)c1ccc(Cl)cc1
InChIInChI=1S/C12H11Cl2NS/c13-6-10(5-12-7-16-8-15-12)9-1-3-11(14)4-2-9/h1-4,7-8,10H,5-6H2
InChIKeyHFNHUPKIVKHJDC-UHFFFAOYSA-N
XLogP4.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 54.36
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 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole?
The IUPAC name of 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole (CID 79434311) is 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole.
What is the SMILES notation for 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole?
The canonical SMILES for 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole is ClCC(Cc1cscn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole?
The InChIKey is HFNHUPKIVKHJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NS/c13-6-10(5-12-7-16-8-15-12)9-1-3-11(14)4-2-9/h1-4,7-8,10H,5-6H2.
What are the key properties of 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole?
4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole has a molecular weight of 272.20 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole is sourced from PubChem (CID 79434311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).