4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione

C15H9F2NOS — CID 21408364

IUPAC4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione
SMILESFc1cccc(-c2[nH]c(=S)oc2-c2cccc(F)c2)c1
InChIInChI=1S/C15H9F2NOS/c16-11-5-1-3-9(7-11)13-14(19-15(20)18-13)10-4-2-6-12(17)8-10/h1-8H,(H,18,20)
InChIKeyNXYNKMUWQLPPMF-UHFFFAOYSA-N
MW289.31 g/mol
LogP4.95
Rot. Bonds2

About 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione

4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione (PubChem CID 21408364) has the molecular formula C15H9F2NOS and a molecular weight of 289.31 g/mol. Its IUPAC name is 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione
PubChem CID21408364
Molecular FormulaC15H9F2NOS
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione
SMILESFc1cccc(-c2[nH]c(=S)oc2-c2cccc(F)c2)c1
InChIInChI=1S/C15H9F2NOS/c16-11-5-1-3-9(7-11)13-14(19-15(20)18-13)10-4-2-6-12(17)8-10/h1-8H,(H,18,20)
InChIKeyNXYNKMUWQLPPMF-UHFFFAOYSA-N
XLogP4.95
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione?
The IUPAC name of 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione (CID 21408364) is 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione is Fc1cccc(-c2[nH]c(=S)oc2-c2cccc(F)c2)c1.
What is the InChIKey of 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione?
The InChIKey is NXYNKMUWQLPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NOS/c16-11-5-1-3-9(7-11)13-14(19-15(20)18-13)10-4-2-6-12(17)8-10/h1-8H,(H,18,20).
What are the key properties of 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione?
4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione has a molecular weight of 289.31 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3-fluorophenyl)-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 21408364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).