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

C11H10N2OS — CID 56980359

IUPAC5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C11H10N2OS/c15-8-12-7-10-6-11(13-14-10)9-4-2-1-3-5-9/h1-6,10,13H,7H2
InChIKeyNMKZGRMLDNYNDM-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.03
Rot. Bonds3

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

5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole (PubChem CID 56980359) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
PubChem CID56980359
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C11H10N2OS/c15-8-12-7-10-6-11(13-14-10)9-4-2-1-3-5-9/h1-6,10,13H,7H2
InChIKeyNMKZGRMLDNYNDM-UHFFFAOYSA-N
XLogP2.03
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.03
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
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91220190
3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 91587883
3-phenyl-2H-1,2-oxazole-5-thione
CID 14551982
3-Phenyl-2,5-dihydro-1,2-oxazole
CID 14642163
3-(3-Chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 56975856
5-(Isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole
CID 56977632
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
CID 57036077
5-(Isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
5-Butyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57079399

Frequently Asked Questions

What is the IUPAC name of 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole (CID 56980359) is 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole is S=C=NCC1C=C(c2ccccc2)NO1.
What is the InChIKey of 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The InChIKey is NMKZGRMLDNYNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c15-8-12-7-10-6-11(13-14-10)9-4-2-1-3-5-9/h1-6,10,13H,7H2.
What are the key properties of 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole has a molecular weight of 218.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 56980359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).