2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole

C16H11N3O2S — CID 2927162

IUPAC2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1
InChIInChI=1S/C16H11N3O2S/c1-2-6-11(7-3-1)15-18-14(21-19-15)10-22-16-17-12-8-4-5-9-13(12)20-16/h1-9H,10H2
InChIKeyVZXANSUMSNOENL-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.17
Rot. Bonds4

About 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 2927162) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID2927162
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1
InChIInChI=1S/C16H11N3O2S/c1-2-6-11(7-3-1)15-18-14(21-19-15)10-22-16-17-12-8-4-5-9-13(12)20-16/h1-9H,10H2
InChIKeyVZXANSUMSNOENL-UHFFFAOYSA-N
XLogP4.17
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole (CID 2927162) is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole is c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1.
What is the InChIKey of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is VZXANSUMSNOENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-2-6-11(7-3-1)15-18-14(21-19-15)10-22-16-17-12-8-4-5-9-13(12)20-16/h1-9H,10H2.
What are the key properties of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 309.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 2927162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).