5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole

C16H15F3INO2S — CID 66939392

IUPAC5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(-c2nc(COC3CCCCO3)c(I)s2)c1
InChIInChI=1S/C16H15F3INO2S/c17-16(18,19)11-5-3-4-10(8-11)15-21-12(14(20)24-15)9-23-13-6-1-2-7-22-13/h3-5,8,13H,1-2,6-7,9H2
InChIKeyAAPUXKWHFDRGBU-UHFFFAOYSA-N
MW469.27 g/mol
LogP5.48
Rot. Bonds4

About 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole

5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 66939392) has the molecular formula C16H15F3INO2S and a molecular weight of 469.27 g/mol. Its IUPAC name is 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID66939392
Molecular FormulaC16H15F3INO2S
Molecular Weight469.27 g/mol
Exact Mass468.98
IUPAC Name5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(-c2nc(COC3CCCCO3)c(I)s2)c1
InChIInChI=1S/C16H15F3INO2S/c17-16(18,19)11-5-3-4-10(8-11)15-21-12(14(20)24-15)9-23-13-6-1-2-7-22-13/h3-5,8,13H,1-2,6-7,9H2
InChIKeyAAPUXKWHFDRGBU-UHFFFAOYSA-N
XLogP5.48
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.27
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 66939392) is 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1cccc(-c2nc(COC3CCCCO3)c(I)s2)c1.
What is the InChIKey of 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is AAPUXKWHFDRGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3INO2S/c17-16(18,19)11-5-3-4-10(8-11)15-21-12(14(20)24-15)9-23-13-6-1-2-7-22-13/h3-5,8,13H,1-2,6-7,9H2.
What are the key properties of 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 469.27 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 66939392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).