5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C20H17ClF3NOS — CID 21109456

IUPAC5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(COCCc3ccccc3)c(CCl)s2)cc1
InChIInChI=1S/C20H17ClF3NOS/c21-12-18-17(13-26-11-10-14-4-2-1-3-5-14)25-19(27-18)15-6-8-16(9-7-15)20(22,23)24/h1-9H,10-13H2
InChIKeyDBMWNYLLBUUZDY-UHFFFAOYSA-N
MW411.88 g/mol
LogP6.33
Rot. Bonds7

About 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 21109456) has the molecular formula C20H17ClF3NOS and a molecular weight of 411.88 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID21109456
Molecular FormulaC20H17ClF3NOS
Molecular Weight411.88 g/mol
Exact Mass411.07
IUPAC Name5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(COCCc3ccccc3)c(CCl)s2)cc1
InChIInChI=1S/C20H17ClF3NOS/c21-12-18-17(13-26-11-10-14-4-2-1-3-5-14)25-19(27-18)15-6-8-16(9-7-15)20(22,23)24/h1-9H,10-13H2
InChIKeyDBMWNYLLBUUZDY-UHFFFAOYSA-N
XLogP6.33
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.88
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 21109456) is 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1ccc(-c2nc(COCCc3ccccc3)c(CCl)s2)cc1.
What is the InChIKey of 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is DBMWNYLLBUUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NOS/c21-12-18-17(13-26-11-10-14-4-2-1-3-5-14)25-19(27-18)15-6-8-16(9-7-15)20(22,23)24/h1-9H,10-13H2.
What are the key properties of 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 411.88 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(2-phenylethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 21109456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).