2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole

C30H16N4O2S2 — CID 169314167

IUPAC2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole
SMILESc1ccc(-c2ncc(-c3nc4cc5cc6sc(-c7cnc(-c8ccccc8)o7)nc6cc5cc4s3)o2)cc1
InChIInChI=1S/C30H16N4O2S2/c1-3-7-17(8-4-1)27-31-15-23(35-27)29-33-21-11-19-14-26-22(12-20(19)13-25(21)37-29)34-30(38-26)24-16-32-28(36-24)18-9-5-2-6-10-18/h1-16H
InChIKeyCGMFJQZPAXYOHV-UHFFFAOYSA-N
MW528.62 g/mol
LogP8.70
Rot. Bonds4

About 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole

2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole (PubChem CID 169314167) has the molecular formula C30H16N4O2S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole
PubChem CID169314167
Molecular FormulaC30H16N4O2S2
Molecular Weight528.62 g/mol
Exact Mass528.07
IUPAC Name2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole
SMILESc1ccc(-c2ncc(-c3nc4cc5cc6sc(-c7cnc(-c8ccccc8)o7)nc6cc5cc4s3)o2)cc1
InChIInChI=1S/C30H16N4O2S2/c1-3-7-17(8-4-1)27-31-15-23(35-27)29-33-21-11-19-14-26-22(12-20(19)13-25(21)37-29)34-30(38-26)24-16-32-28(36-24)18-9-5-2-6-10-18/h1-16H
InChIKeyCGMFJQZPAXYOHV-UHFFFAOYSA-N
XLogP8.70
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole?
The IUPAC name of 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole (CID 169314167) is 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole?
The canonical SMILES for 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole is c1ccc(-c2ncc(-c3nc4cc5cc6sc(-c7cnc(-c8ccccc8)o7)nc6cc5cc4s3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole?
The InChIKey is CGMFJQZPAXYOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N4O2S2/c1-3-7-17(8-4-1)27-31-15-23(35-27)29-33-21-11-19-14-26-22(12-20(19)13-25(21)37-29)34-30(38-26)24-16-32-28(36-24)18-9-5-2-6-10-18/h1-16H.
What are the key properties of 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole?
2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole has a molecular weight of 528.62 g/mol, XLogP of 8.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[7-(2-phenyl-1,3-oxazol-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-oxazole is sourced from PubChem (CID 169314167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).