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

C36H16F2N2O2S4 — CID 169314211

IUPAC2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1cc(-c2nc3cc4cc5sc(-c6cc(F)c(-c7cc8ccccc8o7)s6)nc5cc4cc3s2)sc1-c1cc2ccccc2o1
InChIInChI=1S/C36H16F2N2O2S4/c37-21-15-31(43-33(21)27-11-17-5-1-3-7-25(17)41-27)35-39-23-9-19-14-30-24(10-20(19)13-29(23)45-35)40-36(46-30)32-16-22(38)34(44-32)28-12-18-6-2-4-8-26(18)42-28/h1-16H
InChIKeyBDJIWWOQBYTTER-UHFFFAOYSA-N
MW674.80 g/mol
LogP12.62
Rot. Bonds4

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

2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314211) has the molecular formula C36H16F2N2O2S4 and a molecular weight of 674.80 g/mol. Its IUPAC name is 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314211
Molecular FormulaC36H16F2N2O2S4
Molecular Weight674.80 g/mol
Exact Mass674.01
IUPAC Name2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1cc(-c2nc3cc4cc5sc(-c6cc(F)c(-c7cc8ccccc8o7)s6)nc5cc4cc3s2)sc1-c1cc2ccccc2o1
InChIInChI=1S/C36H16F2N2O2S4/c37-21-15-31(43-33(21)27-11-17-5-1-3-7-25(17)41-27)35-39-23-9-19-14-30-24(10-20(19)13-29(23)45-35)40-36(46-30)32-16-22(38)34(44-32)28-12-18-6-2-4-8-26(18)42-28/h1-16H
InChIKeyBDJIWWOQBYTTER-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

Analyze 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314211) is 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1cc(-c2nc3cc4cc5sc(-c6cc(F)c(-c7cc8ccccc8o7)s6)nc5cc4cc3s2)sc1-c1cc2ccccc2o1.
What is the InChIKey of 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is BDJIWWOQBYTTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F2N2O2S4/c37-21-15-31(43-33(21)27-11-17-5-1-3-7-25(17)41-27)35-39-23-9-19-14-30-24(10-20(19)13-29(23)45-35)40-36(46-30)32-16-22(38)34(44-32)28-12-18-6-2-4-8-26(18)42-28/h1-16H.
What are the key properties of 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-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-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).