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

C14H14Cl2FNS — CID 79452811

IUPAC5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CCl)(CCl)c2cccc(F)c2)s1
InChIInChI=1S/C14H14Cl2FNS/c1-10-18-7-13(19-10)6-14(8-15,9-16)11-3-2-4-12(17)5-11/h2-5,7H,6,8-9H2,1H3
InChIKeyGHRZWLQSDMLWAG-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.55
Rot. Bonds5

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

5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole (PubChem CID 79452811) has the molecular formula C14H14Cl2FNS and a molecular weight of 318.24 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole
PubChem CID79452811
Molecular FormulaC14H14Cl2FNS
Molecular Weight318.24 g/mol
Exact Mass317.02
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CCl)(CCl)c2cccc(F)c2)s1
InChIInChI=1S/C14H14Cl2FNS/c1-10-18-7-13(19-10)6-14(8-15,9-16)11-3-2-4-12(17)5-11/h2-5,7H,6,8-9H2,1H3
InChIKeyGHRZWLQSDMLWAG-UHFFFAOYSA-N
XLogP4.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.55
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-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole (CID 79452811) is 5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole is Cc1ncc(CC(CCl)(CCl)c2cccc(F)c2)s1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole?
The InChIKey is GHRZWLQSDMLWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FNS/c1-10-18-7-13(19-10)6-14(8-15,9-16)11-3-2-4-12(17)5-11/h2-5,7H,6,8-9H2,1H3.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole?
5-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole has a molecular weight of 318.24 g/mol, XLogP of 4.55, 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-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 79452811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).