2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole

C26H14F2N2O2S — CID 141112890

IUPAC2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc3cc(Sc4ccc5oc(-c6cccc(F)c6)nc5c4)ccc3o2)c1
InChIInChI=1S/C26H14F2N2O2S/c27-17-5-1-3-15(11-17)25-29-21-13-19(7-9-23(21)31-25)33-20-8-10-24-22(14-20)30-26(32-24)16-4-2-6-18(28)12-16/h1-14H
InChIKeyFCDRGKQIFXHQSH-UHFFFAOYSA-N
MW456.47 g/mol
LogP7.73
Rot. Bonds4

About 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole

2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole (PubChem CID 141112890) has the molecular formula C26H14F2N2O2S and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
PubChem CID141112890
Molecular FormulaC26H14F2N2O2S
Molecular Weight456.47 g/mol
Exact Mass456.07
IUPAC Name2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc3cc(Sc4ccc5oc(-c6cccc(F)c6)nc5c4)ccc3o2)c1
InChIInChI=1S/C26H14F2N2O2S/c27-17-5-1-3-15(11-17)25-29-21-13-19(7-9-23(21)31-25)33-20-8-10-24-22(14-20)30-26(32-24)16-4-2-6-18(28)12-16/h1-14H
InChIKeyFCDRGKQIFXHQSH-UHFFFAOYSA-N
XLogP7.73
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid
CID 174517894
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-benzoxazole
CID 82233469
2-[6-[4-(3-fluorophenyl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 171056538
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
CID 28689369
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82305496
2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]-1,3-benzoxazole
CID 141185714
2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 91682473
4-[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]phenol
CID 155757362
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole (CID 141112890) is 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole is Fc1cccc(-c2nc3cc(Sc4ccc5oc(-c6cccc(F)c6)nc5c4)ccc3o2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole?
The InChIKey is FCDRGKQIFXHQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F2N2O2S/c27-17-5-1-3-15(11-17)25-29-21-13-19(7-9-23(21)31-25)33-20-8-10-24-22(14-20)30-26(32-24)16-4-2-6-18(28)12-16/h1-14H.
What are the key properties of 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole?
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole has a molecular weight of 456.47 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 141112890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).