5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione

C16H11N5O2S2 — CID 46934678

IUPAC5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(Nc3ccccc3-c3n[nH]c(=S)o3)cc2)o1
InChIInChI=1S/C16H11N5O2S2/c24-15-20-18-13(22-15)9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14-19-21-16(25)23-14/h1-8,17H,(H,20,24)(H,21,25)
InChIKeyZLOOVLLHZRGDQK-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.86
Rot. Bonds4

About 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione

5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 46934678) has the molecular formula C16H11N5O2S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID46934678
Molecular FormulaC16H11N5O2S2
Molecular Weight369.43 g/mol
Exact Mass369.04
IUPAC Name5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(Nc3ccccc3-c3n[nH]c(=S)o3)cc2)o1
InChIInChI=1S/C16H11N5O2S2/c24-15-20-18-13(22-15)9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14-19-21-16(25)23-14/h1-8,17H,(H,20,24)(H,21,25)
InChIKeyZLOOVLLHZRGDQK-UHFFFAOYSA-N
XLogP4.86
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione (CID 46934678) is 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2ccc(Nc3ccccc3-c3n[nH]c(=S)o3)cc2)o1.
What is the InChIKey of 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ZLOOVLLHZRGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S2/c24-15-20-18-13(22-15)9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14-19-21-16(25)23-14/h1-8,17H,(H,20,24)(H,21,25).
What are the key properties of 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 369.43 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46934678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).