2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C34H12F4N4O2S4 — CID 169314265

About 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314265) has the molecular formula C34H12F4N4O2S4 and a molecular weight of 712.76 g/mol. Its IUPAC name is 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
• PubChem CID: 169314265
• Molecular Formula: C34H12F4N4O2S4
• Molecular Weight: 712.76 g/mol
• Exact Mass: 711.98
• IUPAC Name: 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
• SMILES: Fc1ccc2sc(-c3sc(-c4nc5cc6cc7oc(-c8cc(F)c(-c9nc%10cc(F)ccc%10s9)s8)nc7cc6cc5o4)cc3F)nc2c1
• InChI: InChI=1S/C34H12F4N4O2S4/c35-15-1-3-25-21(9-15)41-33(47-25)29-17(37)11-27(45-29)31-39-19-5-13-8-24-20(6-14(13)7-23(19)43-31)40-32(44-24)28-12-18(38)30(46-28)34-42-22-10-16(36)2-4-26(22)48-34/h1-12H
• InChIKey: KVYCEWLHFNCXAS-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 77.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.76
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?

The IUPAC name of 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314265) is 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

What is the SMILES notation for 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?

The canonical SMILES for 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1ccc2sc(-c3sc(-c4nc5cc6cc7oc(-c8cc(F)c(-c9nc%10cc(F)ccc%10s9)s8)nc7cc6cc5o4)cc3F)nc2c1.

What is the InChIKey of 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?

The InChIKey is KVYCEWLHFNCXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H12F4N4O2S4/c35-15-1-3-25-21(9-15)41-33(47-25)29-17(37)11-27(45-29)31-39-19-5-13-8-24-20(6-14(13)7-23(19)43-31)40-32(44-24)28-12-18(38)30(46-28)34-42-22-10-16(36)2-4-26(22)48-34/h1-12H.

What are the key properties of 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?

2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 712.76 g/mol, XLogP of 11.69, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis[4-fluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).