5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole

C12H6N4OS2 — CID 54418198

IUPAC5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
SMILESS=C=Nc1ccc(-c2nc(-c3cscn3)no2)cc1
InChIInChI=1S/C12H6N4OS2/c18-6-13-9-3-1-8(2-4-9)12-15-11(16-17-12)10-5-19-7-14-10/h1-5,7H
InChIKeyVYXYMAHDVDGJEP-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.59
Rot. Bonds3

About 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole

5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole (PubChem CID 54418198) has the molecular formula C12H6N4OS2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
PubChem CID54418198
Molecular FormulaC12H6N4OS2
Molecular Weight286.34 g/mol
Exact Mass286.00
IUPAC Name5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
SMILESS=C=Nc1ccc(-c2nc(-c3cscn3)no2)cc1
InChIInChI=1S/C12H6N4OS2/c18-6-13-9-3-1-8(2-4-9)12-15-11(16-17-12)10-5-19-7-14-10/h1-5,7H
InChIKeyVYXYMAHDVDGJEP-UHFFFAOYSA-N
XLogP3.59
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole (CID 54418198) is 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole is S=C=Nc1ccc(-c2nc(-c3cscn3)no2)cc1.
What is the InChIKey of 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is VYXYMAHDVDGJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4OS2/c18-6-13-9-3-1-8(2-4-9)12-15-11(16-17-12)10-5-19-7-14-10/h1-5,7H.
What are the key properties of 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole?
5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 286.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isothiocyanatophenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 54418198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).