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

C34H14F2N4O2S4 — CID 169314143

IUPAC2,7-bis[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2nc(-c3ccc(-c4nc5cc6cc7oc(-c8ccc(-c9nc%10ccc(F)cc%10s9)s8)nc7cc6cc5o4)s3)sc2c1
InChIInChI=1S/C34H14F2N4O2S4/c35-17-1-3-19-29(13-17)45-33(39-19)27-7-5-25(43-27)31-37-21-9-15-12-24-22(10-16(15)11-23(21)41-31)38-32(42-24)26-6-8-28(44-26)34-40-20-4-2-18(36)14-30(20)46-34/h1-14H
InChIKeyNPTGGBFDEOUWOS-UHFFFAOYSA-N
MW676.78 g/mol
LogP11.41
Rot. Bonds4

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

2,7-bis[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314143) has the molecular formula C34H14F2N4O2S4 and a molecular weight of 676.78 g/mol. Its IUPAC name is 2,7-bis[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[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314143
Molecular FormulaC34H14F2N4O2S4
Molecular Weight676.78 g/mol
Exact Mass676.00
IUPAC Name2,7-bis[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2nc(-c3ccc(-c4nc5cc6cc7oc(-c8ccc(-c9nc%10ccc(F)cc%10s9)s8)nc7cc6cc5o4)s3)sc2c1
InChIInChI=1S/C34H14F2N4O2S4/c35-17-1-3-19-29(13-17)45-33(39-19)27-7-5-25(43-27)31-37-21-9-15-12-24-22(10-16(15)11-23(21)41-31)38-32(42-24)26-6-8-28(44-26)34-40-20-4-2-18(36)14-30(20)46-34/h1-14H
InChIKeyNPTGGBFDEOUWOS-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[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[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314143) is 2,7-bis[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[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[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1ccc2nc(-c3ccc(-c4nc5cc6cc7oc(-c8ccc(-c9nc%10ccc(F)cc%10s9)s8)nc7cc6cc5o4)s3)sc2c1.
What is the InChIKey of 2,7-bis[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is NPTGGBFDEOUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F2N4O2S4/c35-17-1-3-19-29(13-17)45-33(39-19)27-7-5-25(43-27)31-37-21-9-15-12-24-22(10-16(15)11-23(21)41-31)38-32(42-24)26-6-8-28(44-26)34-40-20-4-2-18(36)14-30(20)46-34/h1-14H.
What are the key properties of 2,7-bis[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[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 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[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 169314143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).