2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole

C12H9N3OS2 — CID 53495044

IUPAC2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(SCc3cscn3)o2)cc1
InChIInChI=1S/C12H9N3OS2/c1-2-4-9(5-3-1)11-14-15-12(16-11)18-7-10-6-17-8-13-10/h1-6,8H,7H2
InChIKeyJYWBUGMLFOGUNI-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.49
Rot. Bonds4

About 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole

2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 53495044) has the molecular formula C12H9N3OS2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID53495044
Molecular FormulaC12H9N3OS2
Molecular Weight275.36 g/mol
Exact Mass275.02
IUPAC Name2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(SCc3cscn3)o2)cc1
InChIInChI=1S/C12H9N3OS2/c1-2-4-9(5-3-1)11-14-15-12(16-11)18-7-10-6-17-8-13-10/h1-6,8H,7H2
InChIKeyJYWBUGMLFOGUNI-UHFFFAOYSA-N
XLogP3.49
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 53495044) is 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole is c1ccc(-c2nnc(SCc3cscn3)o2)cc1.
What is the InChIKey of 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is JYWBUGMLFOGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS2/c1-2-4-9(5-3-1)11-14-15-12(16-11)18-7-10-6-17-8-13-10/h1-6,8H,7H2.
What are the key properties of 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 275.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53495044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).