2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C28H6F8N6O2S2 — CID 169314246

IUPAC2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1nc(F)c(F)c(-c2ncc(-c3nc4cc5cc6oc(-c7cnc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4o3)s2)c1F
InChIInChI=1S/C28H6F8N6O2S2/c29-17-15(18(30)22(34)41-21(17)33)27-37-5-13(45-27)25-39-9-1-7-3-12-10(2-8(7)4-11(9)43-25)40-26(44-12)14-6-38-28(46-14)16-19(31)23(35)42-24(36)20(16)32/h1-6H
InChIKeyUHCKTZAZOQRWLU-UHFFFAOYSA-N
MW674.51 g/mol
LogP8.61
Rot. Bonds4

About 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314246) has the molecular formula C28H6F8N6O2S2 and a molecular weight of 674.51 g/mol. Its IUPAC name is 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314246
Molecular FormulaC28H6F8N6O2S2
Molecular Weight674.51 g/mol
Exact Mass673.99
IUPAC Name2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1nc(F)c(F)c(-c2ncc(-c3nc4cc5cc6oc(-c7cnc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4o3)s2)c1F
InChIInChI=1S/C28H6F8N6O2S2/c29-17-15(18(30)22(34)41-21(17)33)27-37-5-13(45-27)25-39-9-1-7-3-12-10(2-8(7)4-11(9)43-25)40-26(44-12)14-6-38-28(46-14)16-19(31)23(35)42-24(36)20(16)32/h1-6H
InChIKeyUHCKTZAZOQRWLU-UHFFFAOYSA-N
XLogP8.61
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.51
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314246) is 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1nc(F)c(F)c(-c2ncc(-c3nc4cc5cc6oc(-c7cnc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4o3)s2)c1F.
What is the InChIKey of 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is UHCKTZAZOQRWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F8N6O2S2/c29-17-15(18(30)22(34)41-21(17)33)27-37-5-13(45-27)25-39-9-1-7-3-12-10(2-8(7)4-11(9)43-25)40-26(44-12)14-6-38-28(46-14)16-19(31)23(35)42-24(36)20(16)32/h1-6H.
What are the key properties of 2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 674.51 g/mol, XLogP of 8.61, 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-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).