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

C34H12F4N4O2S4 — CID 169314037

IUPAC2,7-bis[4-fluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2nc(-c3sc(-c4nc5cc6cc7oc(-c8cc(F)c(-c9nc%10ccc(F)cc%10s9)s8)nc7cc6cc5o4)cc3F)sc2c1
InChIInChI=1S/C34H12F4N4O2S4/c35-15-1-3-19-25(9-15)47-33(41-19)29-17(37)11-27(45-29)31-39-21-5-13-8-24-22(6-14(13)7-23(21)43-31)40-32(44-24)28-12-18(38)30(46-28)34-42-20-4-2-16(36)10-26(20)48-34/h1-12H
InChIKeyYYGRHIRXVONSHI-UHFFFAOYSA-N
MW712.76 g/mol
LogP11.69
Rot. Bonds4

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

2,7-bis[4-fluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314037) has the molecular formula C34H12F4N4O2S4 and a molecular weight of 712.76 g/mol. Its IUPAC name is 2,7-bis[4-fluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[4-fluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314037
Molecular FormulaC34H12F4N4O2S4
Molecular Weight712.76 g/mol
Exact Mass711.98
IUPAC Name2,7-bis[4-fluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2nc(-c3sc(-c4nc5cc6cc7oc(-c8cc(F)c(-c9nc%10ccc(F)cc%10s9)s8)nc7cc6cc5o4)cc3F)sc2c1
InChIInChI=1S/C34H12F4N4O2S4/c35-15-1-3-19-25(9-15)47-33(41-19)29-17(37)11-27(45-29)31-39-21-5-13-8-24-22(6-14(13)7-23(21)43-31)40-32(44-24)28-12-18(38)30(46-28)34-42-20-4-2-16(36)10-26(20)48-34/h1-12H
InChIKeyYYGRHIRXVONSHI-UHFFFAOYSA-N
XLogP11.69
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-fluoro-5-(6-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-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314037) is 2,7-bis[4-fluoro-5-(6-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-(6-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-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1ccc2nc(-c3sc(-c4nc5cc6cc7oc(-c8cc(F)c(-c9nc%10ccc(F)cc%10s9)s8)nc7cc6cc5o4)cc3F)sc2c1.
What is the InChIKey of 2,7-bis[4-fluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is YYGRHIRXVONSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H12F4N4O2S4/c35-15-1-3-19-25(9-15)47-33(41-19)29-17(37)11-27(45-29)31-39-21-5-13-8-24-22(6-14(13)7-23(21)43-31)40-32(44-24)28-12-18(38)30(46-28)34-42-20-4-2-16(36)10-26(20)48-34/h1-12H.
What are the key properties of 2,7-bis[4-fluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[4-fluoro-5-(6-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-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).