3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione

C16H10FN3O2S3 — CID 9075537

IUPAC3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(-n2nc(SCc3cc(-c4ccco4)on3)sc2=S)cc1
InChIInChI=1S/C16H10FN3O2S3/c17-10-3-5-12(6-4-10)20-16(23)25-15(18-20)24-9-11-8-14(22-19-11)13-2-1-7-21-13/h1-8H,9H2
InChIKeyFKPOHYKQQPQZAR-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.34
Rot. Bonds5

About 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione

3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione (PubChem CID 9075537) has the molecular formula C16H10FN3O2S3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione
PubChem CID9075537
Molecular FormulaC16H10FN3O2S3
Molecular Weight391.47 g/mol
Exact Mass390.99
IUPAC Name3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(-n2nc(SCc3cc(-c4ccco4)on3)sc2=S)cc1
InChIInChI=1S/C16H10FN3O2S3/c17-10-3-5-12(6-4-10)20-16(23)25-15(18-20)24-9-11-8-14(22-19-11)13-2-1-7-21-13/h1-8H,9H2
InChIKeyFKPOHYKQQPQZAR-UHFFFAOYSA-N
XLogP5.34
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione (CID 9075537) is 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione is Fc1ccc(-n2nc(SCc3cc(-c4ccco4)on3)sc2=S)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is FKPOHYKQQPQZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2S3/c17-10-3-5-12(6-4-10)20-16(23)25-15(18-20)24-9-11-8-14(22-19-11)13-2-1-7-21-13/h1-8H,9H2.
What are the key properties of 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione?
3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 391.47 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9075537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).