IWT

5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL

Created:	2015-12-02
Last modified:	2015-12-16

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1 entries where IWT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	11

2D diagram of IWT

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Chemical Component Summary
Name	5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL
Systematic Name (OpenEye OEToolkits)	5-phenyl-1,3,4-oxadiazole-2-thiol
Formula	C₈ H₆ N₂ O S
Molecular Weight	178.211
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Sc1oc(nn1)c2ccccc2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2nnc(o2)S
Canonical SMILES	CACTVS	3.385	Sc1oc(nn1)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2nnc(o2)S
InChI	InChI	1.03	InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
InChIKey	InChI	1.03	FOHWXVBZGSVUGO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	735254, 18151
ChEMBL	CHEMBL1164316
CCDC/CSD	PEXZOI, PEXZOI01, PEXZOI02

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.