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

C12H9F3N2OS — CID 57256240

IUPAC5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(C2=CC(CN=C=S)ON2)c1
InChIInChI=1S/C12H9F3N2OS/c13-12(14,15)9-3-1-2-8(4-9)11-5-10(18-17-11)6-16-7-19/h1-5,10,17H,6H2
InChIKeyZZXIWVYZEIJRJM-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.05
Rot. Bonds3

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

5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole (PubChem CID 57256240) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
PubChem CID57256240
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(C2=CC(CN=C=S)ON2)c1
InChIInChI=1S/C12H9F3N2OS/c13-12(14,15)9-3-1-2-8(4-9)11-5-10(18-17-11)6-16-7-19/h1-5,10,17H,6H2
InChIKeyZZXIWVYZEIJRJM-UHFFFAOYSA-N
XLogP3.05
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Isothiocyanatomethyl)-3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 56982316
2-[3-[3,5-Bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea
CID 57142421
3-(4-Fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57175537
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91220190
3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 123323469
5-Methyl-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 123667564
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
5-(Isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
5-(Isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole
CID 57090427
5-(Isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
CID 57131530
5-(2-Isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57243345
5-(Isothiocyanatomethyl)-3-(4-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
CID 57281352

Frequently Asked Questions

What is the IUPAC name of 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole (CID 57256240) is 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole is FC(F)(F)c1cccc(C2=CC(CN=C=S)ON2)c1.
What is the InChIKey of 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole?
The InChIKey is ZZXIWVYZEIJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c13-12(14,15)9-3-1-2-8(4-9)11-5-10(18-17-11)6-16-7-19/h1-5,10,17H,6H2.
What are the key properties of 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole?
5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole has a molecular weight of 286.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57256240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).