2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

C40H20F2N2O2S2 — CID 169314311

IUPAC2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2cc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10ccc(F)cc%10o9)cc8)nc7cc6cc5s4)cc3)oc2c1
InChIInChI=1S/C40H20F2N2O2S2/c41-29-11-9-25-15-33(45-35(25)19-29)21-1-5-23(6-2-21)39-43-31-13-27-18-38-32(14-28(27)17-37(31)47-39)44-40(48-38)24-7-3-22(4-8-24)34-16-26-10-12-30(42)20-36(26)46-34/h1-20H
InChIKeyLBSMOSXPRUZFBR-UHFFFAOYSA-N
MW662.74 g/mol
LogP12.50
Rot. Bonds4

About 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314311) has the molecular formula C40H20F2N2O2S2 and a molecular weight of 662.74 g/mol. Its IUPAC name is 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314311
Molecular FormulaC40H20F2N2O2S2
Molecular Weight662.74 g/mol
Exact Mass662.09
IUPAC Name2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2cc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10ccc(F)cc%10o9)cc8)nc7cc6cc5s4)cc3)oc2c1
InChIInChI=1S/C40H20F2N2O2S2/c41-29-11-9-25-15-33(45-35(25)19-29)21-1-5-23(6-2-21)39-43-31-13-27-18-38-32(14-28(27)17-37(31)47-39)44-40(48-38)24-7-3-22(4-8-24)34-16-26-10-12-30(42)20-36(26)46-34/h1-20H
InChIKeyLBSMOSXPRUZFBR-UHFFFAOYSA-N
XLogP12.50
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314311) is 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1ccc2cc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10ccc(F)cc%10o9)cc8)nc7cc6cc5s4)cc3)oc2c1.
What is the InChIKey of 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is LBSMOSXPRUZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F2N2O2S2/c41-29-11-9-25-15-33(45-35(25)19-29)21-1-5-23(6-2-21)39-43-31-13-27-18-38-32(14-28(27)17-37(31)47-39)44-40(48-38)24-7-3-22(4-8-24)34-16-26-10-12-30(42)20-36(26)46-34/h1-20H.
What are the key properties of 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 662.74 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).