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

C36H16F2N2O2S4 — CID 169314036

IUPAC2,7-bis[5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2oc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10cc(F)ccc%10o9)s8)nc7cc6cc5s4)s3)cc2c1
InChIInChI=1S/C36H16F2N2O2S4/c37-21-1-3-25-19(9-21)13-27(41-25)29-5-7-31(43-29)35-39-23-11-17-16-34-24(12-18(17)15-33(23)45-35)40-36(46-34)32-8-6-30(44-32)28-14-20-10-22(38)2-4-26(20)42-28/h1-16H
InChIKeyWQTYKSFYGSHXFI-UHFFFAOYSA-N
MW674.80 g/mol
LogP12.62
Rot. Bonds4

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

2,7-bis[5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314036) has the molecular formula C36H16F2N2O2S4 and a molecular weight of 674.80 g/mol. Its IUPAC name is 2,7-bis[5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314036
Molecular FormulaC36H16F2N2O2S4
Molecular Weight674.80 g/mol
Exact Mass674.01
IUPAC Name2,7-bis[5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2oc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10cc(F)ccc%10o9)s8)nc7cc6cc5s4)s3)cc2c1
InChIInChI=1S/C36H16F2N2O2S4/c37-21-1-3-25-19(9-21)13-27(41-25)29-5-7-31(43-29)35-39-23-11-17-16-34-24(12-18(17)15-33(23)45-35)40-36(46-34)32-8-6-30(44-32)28-14-20-10-22(38)2-4-26(20)42-28/h1-16H
InChIKeyWQTYKSFYGSHXFI-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-(5-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-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314036) is 2,7-bis[5-(5-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-(5-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-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1ccc2oc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10cc(F)ccc%10o9)s8)nc7cc6cc5s4)s3)cc2c1.
What is the InChIKey of 2,7-bis[5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is WQTYKSFYGSHXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F2N2O2S4/c37-21-1-3-25-19(9-21)13-27(41-25)29-5-7-31(43-29)35-39-23-11-17-16-34-24(12-18(17)15-33(23)45-35)40-36(46-34)32-8-6-30(44-32)28-14-20-10-22(38)2-4-26(20)42-28/h1-16H.
What are the key properties of 2,7-bis[5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[5-(5-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-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).