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

C13H8N4OS2 — CID 54404607

IUPAC5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3cscn3)no2)ccc1N=C=S
InChIInChI=1S/C13H8N4OS2/c1-8-4-9(2-3-10(8)14-6-19)13-16-12(17-18-13)11-5-20-7-15-11/h2-5,7H,1H3
InChIKeyVPUDXYURAKHBGA-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.90
Rot. Bonds3

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

5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole (PubChem CID 54404607) has the molecular formula C13H8N4OS2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
PubChem CID54404607
Molecular FormulaC13H8N4OS2
Molecular Weight300.37 g/mol
Exact Mass300.01
IUPAC Name5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3cscn3)no2)ccc1N=C=S
InChIInChI=1S/C13H8N4OS2/c1-8-4-9(2-3-10(8)14-6-19)13-16-12(17-18-13)11-5-20-7-15-11/h2-5,7H,1H3
InChIKeyVPUDXYURAKHBGA-UHFFFAOYSA-N
XLogP3.90
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole (CID 54404607) is 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3cscn3)no2)ccc1N=C=S.
What is the InChIKey of 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is VPUDXYURAKHBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS2/c1-8-4-9(2-3-10(8)14-6-19)13-16-12(17-18-13)11-5-20-7-15-11/h2-5,7H,1H3.
What are the key properties of 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole?
5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 300.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isothiocyanato-3-methylphenyl)-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 54404607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).