2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

C15H8N4O3S — CID 139220790

IUPAC2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc4ncsc4c3)o2)cc1
InChIInChI=1S/C15H8N4O3S/c20-19(21)11-4-1-9(2-5-11)14-17-18-15(22-14)10-3-6-12-13(7-10)23-8-16-12/h1-8H
InChIKeyVYLGUOCKLQLSDS-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.92
Rot. Bonds3

About 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 139220790) has the molecular formula C15H8N4O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID139220790
Molecular FormulaC15H8N4O3S
Molecular Weight324.32 g/mol
Exact Mass324.03
IUPAC Name2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc4ncsc4c3)o2)cc1
InChIInChI=1S/C15H8N4O3S/c20-19(21)11-4-1-9(2-5-11)14-17-18-15(22-14)10-3-6-12-13(7-10)23-8-16-12/h1-8H
InChIKeyVYLGUOCKLQLSDS-UHFFFAOYSA-N
XLogP3.92
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 139220790) is 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4ncsc4c3)o2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is VYLGUOCKLQLSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O3S/c20-19(21)11-4-1-9(2-5-11)14-17-18-15(22-14)10-3-6-12-13(7-10)23-8-16-12/h1-8H.
What are the key properties of 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 324.32 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 139220790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).