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

C36H14F4N2O2S4 — CID 169314115

IUPAC2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2cc(-c3sc(-c4nc5cc6cc7sc(-c8cc(F)c(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5s4)cc3F)oc2c1
InChIInChI=1S/C36H14F4N2O2S4/c37-19-3-1-15-7-27(43-25(15)11-19)33-21(39)13-31(45-33)35-41-23-5-17-10-30-24(6-18(17)9-29(23)47-35)42-36(48-30)32-14-22(40)34(46-32)28-8-16-2-4-20(38)12-26(16)44-28/h1-14H
InChIKeyYEVLZBKPQADPLH-UHFFFAOYSA-N
MW710.78 g/mol
LogP12.90
Rot. Bonds4

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

2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314115) has the molecular formula C36H14F4N2O2S4 and a molecular weight of 710.78 g/mol. Its IUPAC name is 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314115
Molecular FormulaC36H14F4N2O2S4
Molecular Weight710.78 g/mol
Exact Mass709.99
IUPAC Name2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2cc(-c3sc(-c4nc5cc6cc7sc(-c8cc(F)c(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5s4)cc3F)oc2c1
InChIInChI=1S/C36H14F4N2O2S4/c37-19-3-1-15-7-27(43-25(15)11-19)33-21(39)13-31(45-33)35-41-23-5-17-10-30-24(6-18(17)9-29(23)47-35)42-36(48-30)32-14-22(40)34(46-32)28-8-16-2-4-20(38)12-26(16)44-28/h1-14H
InChIKeyYEVLZBKPQADPLH-UHFFFAOYSA-N
XLogP12.90
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314115) is 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1ccc2cc(-c3sc(-c4nc5cc6cc7sc(-c8cc(F)c(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5s4)cc3F)oc2c1.
What is the InChIKey of 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is YEVLZBKPQADPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14F4N2O2S4/c37-19-3-1-15-7-27(43-25(15)11-19)33-21(39)13-31(45-33)35-41-23-5-17-10-30-24(6-18(17)9-29(23)47-35)42-36(48-30)32-14-22(40)34(46-32)28-8-16-2-4-20(38)12-26(16)44-28/h1-14H.
What are the key properties of 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 710.78 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).