5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

C19H15F3N2OS — CID 20575120

IUPAC5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1ccccc1C1=NOC(CCN=C=S)C1c1ccccc1
InChIInChI=1S/C19H15F3N2OS/c20-19(21,22)15-9-5-4-8-14(15)18-17(13-6-2-1-3-7-13)16(25-24-18)10-11-23-12-26/h1-9,16-17H,10-11H2
InChIKeyZJJBRCXMKVJTAC-UHFFFAOYSA-N
MW376.40 g/mol
LogP5.09
Rot. Bonds5

About 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 20575120) has the molecular formula C19H15F3N2OS and a molecular weight of 376.40 g/mol. Its IUPAC name is 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID20575120
Molecular FormulaC19H15F3N2OS
Molecular Weight376.40 g/mol
Exact Mass376.09
IUPAC Name5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1ccccc1C1=NOC(CCN=C=S)C1c1ccccc1
InChIInChI=1S/C19H15F3N2OS/c20-19(21,22)15-9-5-4-8-14(15)18-17(13-6-2-1-3-7-13)16(25-24-18)10-11-23-12-26/h1-9,16-17H,10-11H2
InChIKeyZJJBRCXMKVJTAC-UHFFFAOYSA-N
XLogP5.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (CID 20575120) is 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1ccccc1C1=NOC(CCN=C=S)C1c1ccccc1.
What is the InChIKey of 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is ZJJBRCXMKVJTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2OS/c20-19(21,22)15-9-5-4-8-14(15)18-17(13-6-2-1-3-7-13)16(25-24-18)10-11-23-12-26/h1-9,16-17H,10-11H2.
What are the key properties of 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 376.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isothiocyanatoethyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 20575120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).