5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C18H14N4O3S — CID 2798442

IUPAC5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1onc(-c2ccccc2)c1-c1nc(CSc2cccc[n+]2[O-])no1
InChIInChI=1S/C18H14N4O3S/c1-12-16(17(21-24-12)13-7-3-2-4-8-13)18-19-14(20-25-18)11-26-15-9-5-6-10-22(15)23/h2-10H,11H2,1H3
InChIKeyVCTKARMMKDFQLX-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.63
Rot. Bonds5

About 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 2798442) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID2798442
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1onc(-c2ccccc2)c1-c1nc(CSc2cccc[n+]2[O-])no1
InChIInChI=1S/C18H14N4O3S/c1-12-16(17(21-24-12)13-7-3-2-4-8-13)18-19-14(20-25-18)11-26-15-9-5-6-10-22(15)23/h2-10H,11H2,1H3
InChIKeyVCTKARMMKDFQLX-UHFFFAOYSA-N
XLogP3.63
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 2798442) is 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1onc(-c2ccccc2)c1-c1nc(CSc2cccc[n+]2[O-])no1.
What is the InChIKey of 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is VCTKARMMKDFQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-12-16(17(21-24-12)13-7-3-2-4-8-13)18-19-14(20-25-18)11-26-15-9-5-6-10-22(15)23/h2-10H,11H2,1H3.
What are the key properties of 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 366.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2798442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).