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

C36H16F2N2O2S4 — CID 169314020

IUPAC2,7-bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2cc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5s4)s3)oc2c1
InChIInChI=1S/C36H16F2N2O2S4/c37-21-3-1-17-11-27(41-25(17)15-21)29-5-7-31(43-29)35-39-23-9-19-14-34-24(10-20(19)13-33(23)45-35)40-36(46-34)32-8-6-30(44-32)28-12-18-2-4-22(38)16-26(18)42-28/h1-16H
InChIKeySFFMGTAHJMEDQO-UHFFFAOYSA-N
MW674.80 g/mol
LogP12.62
Rot. Bonds4

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

2,7-bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314020) has the molecular formula C36H16F2N2O2S4 and a molecular weight of 674.80 g/mol. Its IUPAC name is 2,7-bis[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[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314020
Molecular FormulaC36H16F2N2O2S4
Molecular Weight674.80 g/mol
Exact Mass674.01
IUPAC Name2,7-bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2cc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5s4)s3)oc2c1
InChIInChI=1S/C36H16F2N2O2S4/c37-21-3-1-17-11-27(41-25(17)15-21)29-5-7-31(43-29)35-39-23-9-19-14-34-24(10-20(19)13-33(23)45-35)40-36(46-34)32-8-6-30(44-32)28-12-18-2-4-22(38)16-26(18)42-28/h1-16H
InChIKeySFFMGTAHJMEDQO-UHFFFAOYSA-N
XLogP12.62
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[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[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314020) is 2,7-bis[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[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[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1ccc2cc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5s4)s3)oc2c1.
What is the InChIKey of 2,7-bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is SFFMGTAHJMEDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F2N2O2S4/c37-21-3-1-17-11-27(41-25(17)15-21)29-5-7-31(43-29)35-39-23-9-19-14-34-24(10-20(19)13-33(23)45-35)40-36(46-34)32-8-6-30(44-32)28-12-18-2-4-22(38)16-26(18)42-28/h1-16H.
What are the key properties of 2,7-bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 674.80 g/mol, XLogP of 12.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).