5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole

C17H14N2OS — CID 57090427

IUPAC5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2ccc(-c3ccccc3)cc2)NO1
InChIInChI=1S/C17H14N2OS/c21-12-18-11-16-10-17(19-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,16,19H,11H2
InChIKeyGJBAUAMBWGWOTD-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.70
Rot. Bonds4

About 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole

5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 57090427) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole
PubChem CID57090427
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2ccc(-c3ccccc3)cc2)NO1
InChIInChI=1S/C17H14N2OS/c21-12-18-11-16-10-17(19-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,16,19H,11H2
InChIKeyGJBAUAMBWGWOTD-UHFFFAOYSA-N
XLogP3.70
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.70
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'}

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Related Compounds

5-(Isothiocyanatomethyl)-3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 56982316
3-(4-Fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57175537
5-(Isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 57256240
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
5-(Isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole
CID 57021248
5-(Isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
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
1-[4-[2-(2,5-dihydro-1,2-oxazol-3-yl)phenyl]phenyl]-N,N-dimethylmethanamine
CID 150632638

Frequently Asked Questions

What is the IUPAC name of 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole (CID 57090427) is 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole is S=C=NCC1C=C(c2ccc(-c3ccccc3)cc2)NO1.
What is the InChIKey of 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is GJBAUAMBWGWOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c21-12-18-11-16-10-17(19-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,16,19H,11H2.
What are the key properties of 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole?
5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 294.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57090427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).