2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole

C26H14F2N2O3S2 — CID 174517891

IUPAC2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc3ccc(SOSc4ccc5nc(-c6cccc(F)c6)oc5c4)cc3o2)c1
InChIInChI=1S/C26H14F2N2O3S2/c27-17-5-1-3-15(11-17)25-29-21-9-7-19(13-23(21)31-25)34-33-35-20-8-10-22-24(14-20)32-26(30-22)16-4-2-6-18(28)12-16/h1-14H
InChIKeyVLJJXLROSKJIHS-UHFFFAOYSA-N
MW504.54 g/mol
LogP8.31
Rot. Bonds6

About 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole

2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole (PubChem CID 174517891) has the molecular formula C26H14F2N2O3S2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole
PubChem CID174517891
Molecular FormulaC26H14F2N2O3S2
Molecular Weight504.54 g/mol
Exact Mass504.04
IUPAC Name2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc3ccc(SOSc4ccc5nc(-c6cccc(F)c6)oc5c4)cc3o2)c1
InChIInChI=1S/C26H14F2N2O3S2/c27-17-5-1-3-15(11-17)25-29-21-9-7-19(13-23(21)31-25)34-33-35-20-8-10-22-24(14-20)32-26(30-22)16-4-2-6-18(28)12-16/h1-14H
InChIKeyVLJJXLROSKJIHS-UHFFFAOYSA-N
XLogP8.31
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole (CID 174517891) is 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole is Fc1cccc(-c2nc3ccc(SOSc4ccc5nc(-c6cccc(F)c6)oc5c4)cc3o2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole?
The InChIKey is VLJJXLROSKJIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F2N2O3S2/c27-17-5-1-3-15(11-17)25-29-21-9-7-19(13-23(21)31-25)34-33-35-20-8-10-22-24(14-20)32-26(30-22)16-4-2-6-18(28)12-16/h1-14H.
What are the key properties of 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole?
2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole has a molecular weight of 504.54 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]sulfanyloxysulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 174517891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).