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

C34H14F2N4O2S4 — CID 169314133

IUPAC2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2oc(-c3ncc(-c4nc5cc6cc7sc(-c8cnc(-c9cc%10cc(F)ccc%10o9)s8)nc7cc6cc5s4)s3)cc2c1
InChIInChI=1S/C34H14F2N4O2S4/c35-19-1-3-23-17(5-19)9-25(41-23)31-37-13-29(45-31)33-39-21-7-15-12-28-22(8-16(15)11-27(21)43-33)40-34(44-28)30-14-38-32(46-30)26-10-18-6-20(36)2-4-24(18)42-26/h1-14H
InChIKeyPSGITXZYLQRHNN-UHFFFAOYSA-N
MW676.78 g/mol
LogP11.41
Rot. Bonds4

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

2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314133) has the molecular formula C34H14F2N4O2S4 and a molecular weight of 676.78 g/mol. Its IUPAC name is 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314133
Molecular FormulaC34H14F2N4O2S4
Molecular Weight676.78 g/mol
Exact Mass676.00
IUPAC Name2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2oc(-c3ncc(-c4nc5cc6cc7sc(-c8cnc(-c9cc%10cc(F)ccc%10o9)s8)nc7cc6cc5s4)s3)cc2c1
InChIInChI=1S/C34H14F2N4O2S4/c35-19-1-3-23-17(5-19)9-25(41-23)31-37-13-29(45-31)33-39-21-7-15-12-28-22(8-16(15)11-27(21)43-33)40-34(44-28)30-14-38-32(46-30)26-10-18-6-20(36)2-4-24(18)42-26/h1-14H
InChIKeyPSGITXZYLQRHNN-UHFFFAOYSA-N
XLogP11.41
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314133) is 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1ccc2oc(-c3ncc(-c4nc5cc6cc7sc(-c8cnc(-c9cc%10cc(F)ccc%10o9)s8)nc7cc6cc5s4)s3)cc2c1.
What is the InChIKey of 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is PSGITXZYLQRHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F2N4O2S4/c35-19-1-3-23-17(5-19)9-25(41-23)31-37-13-29(45-31)33-39-21-7-15-12-28-22(8-16(15)11-27(21)43-33)40-34(44-28)30-14-38-32(46-30)26-10-18-6-20(36)2-4-24(18)42-26/h1-14H.
What are the key properties of 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 676.78 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).