5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione

C16H10N4O3S — CID 139220756

IUPAC5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cccc2c(-c3ccccc3)c(-c3n[nH]c(=S)o3)[nH]c12
InChIInChI=1S/C16H10N4O3S/c21-20(22)11-8-4-7-10-12(9-5-2-1-3-6-9)14(17-13(10)11)15-18-19-16(24)23-15/h1-8,17H,(H,19,24)
InChIKeyURNSDWSHKHEUBT-UHFFFAOYSA-N
MW338.35 g/mol
LogP4.46
Rot. Bonds3

About 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione

5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139220756) has the molecular formula C16H10N4O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID139220756
Molecular FormulaC16H10N4O3S
Molecular Weight338.35 g/mol
Exact Mass338.05
IUPAC Name5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cccc2c(-c3ccccc3)c(-c3n[nH]c(=S)o3)[nH]c12
InChIInChI=1S/C16H10N4O3S/c21-20(22)11-8-4-7-10-12(9-5-2-1-3-6-9)14(17-13(10)11)15-18-19-16(24)23-15/h1-8,17H,(H,19,24)
InChIKeyURNSDWSHKHEUBT-UHFFFAOYSA-N
XLogP4.46
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 139220756) is 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione is O=[N+]([O-])c1cccc2c(-c3ccccc3)c(-c3n[nH]c(=S)o3)[nH]c12.
What is the InChIKey of 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is URNSDWSHKHEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3S/c21-20(22)11-8-4-7-10-12(9-5-2-1-3-6-9)14(17-13(10)11)15-18-19-16(24)23-15/h1-8,17H,(H,19,24).
What are the key properties of 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 338.35 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139220756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).