2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole

C51H30N2O2S — CID 164783951

About 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 164783951) has the molecular formula C51H30N2O2S and a molecular weight of 734.88 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole
• PubChem CID: 164783951
• Molecular Formula: C51H30N2O2S
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.20
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole
• SMILES: c1cc(-c2cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c2)cc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)c1
• InChI: InChI=1S/C51H30N2O2S/c1-2-15-39-37(14-1)38-25-24-33(30-42(38)51(39)40-16-3-7-20-45(40)54-46-21-8-4-17-41(46)51)31-12-11-13-32(26-31)34-27-35(49-52-43-18-5-9-22-47(43)55-49)29-36(28-34)50-53-44-19-6-10-23-48(44)56-50/h1-30H
• InChIKey: GAEFTDJMDGGYIF-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 48.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole (CID 164783951) is 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole is c1cc(-c2cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c2)cc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)c1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole?

The InChIKey is GAEFTDJMDGGYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2O2S/c1-2-15-39-37(14-1)38-25-24-33(30-42(38)51(39)40-16-3-7-20-45(40)54-46-21-8-4-17-41(46)51)31-12-11-13-32(26-31)34-27-35(49-52-43-18-5-9-22-47(43)55-49)29-36(28-34)50-53-44-19-6-10-23-48(44)56-50/h1-30H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole?

2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 734.88 g/mol, XLogP of 13.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164783951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).