5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione

C11H7N3OS2 — CID 18707640

IUPAC5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ncoc2-c2ccccc2)s1
InChIInChI=1S/C11H7N3OS2/c16-11-14-13-10(17-11)8-9(15-6-12-8)7-4-2-1-3-5-7/h1-6H,(H,14,16)
InChIKeyMOLLRFXLGLAEQX-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.52
Rot. Bonds2

About 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione

5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 18707640) has the molecular formula C11H7N3OS2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID18707640
Molecular FormulaC11H7N3OS2
Molecular Weight261.33 g/mol
Exact Mass261.00
IUPAC Name5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ncoc2-c2ccccc2)s1
InChIInChI=1S/C11H7N3OS2/c16-11-14-13-10(17-11)8-9(15-6-12-8)7-4-2-1-3-5-7/h1-6H,(H,14,16)
InChIKeyMOLLRFXLGLAEQX-UHFFFAOYSA-N
XLogP3.52
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione (CID 18707640) is 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(-c2ncoc2-c2ccccc2)s1.
What is the InChIKey of 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is MOLLRFXLGLAEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3OS2/c16-11-14-13-10(17-11)8-9(15-6-12-8)7-4-2-1-3-5-7/h1-6H,(H,14,16).
What are the key properties of 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 261.33 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-phenyl-1,3-oxazol-4-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18707640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).