5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole

C40H24N4OS — CID 58480082

IUPAC5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole
SMILESc1ccc(-c2ncc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)o2)cc1
InChIInChI=1S/C40H24N4OS/c1-2-9-25(10-3-1)39-43-24-35(45-39)27-12-6-11-26(19-27)29-20-30(22-31(21-29)40-44-34-15-4-5-16-36(34)46-40)33-23-28-13-7-17-41-37(28)38-32(33)14-8-18-42-38/h1-24H
InChIKeyQFMGEDRJPWGWSH-UHFFFAOYSA-N
MW608.73 g/mol
LogP10.72
Rot. Bonds5

About 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole

5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole (PubChem CID 58480082) has the molecular formula C40H24N4OS and a molecular weight of 608.73 g/mol. Its IUPAC name is 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole
PubChem CID58480082
Molecular FormulaC40H24N4OS
Molecular Weight608.73 g/mol
Exact Mass608.17
IUPAC Name5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole
SMILESc1ccc(-c2ncc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)o2)cc1
InChIInChI=1S/C40H24N4OS/c1-2-9-25(10-3-1)39-43-24-35(45-39)27-12-6-11-26(19-27)29-20-30(22-31(21-29)40-44-34-15-4-5-16-36(34)46-40)33-23-28-13-7-17-41-37(28)38-32(33)14-8-18-42-38/h1-24H
InChIKeyQFMGEDRJPWGWSH-UHFFFAOYSA-N
XLogP10.72
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole (CID 58480082) is 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole is c1ccc(-c2ncc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)o2)cc1.
What is the InChIKey of 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole?
The InChIKey is QFMGEDRJPWGWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4OS/c1-2-9-25(10-3-1)39-43-24-35(45-39)27-12-6-11-26(19-27)29-20-30(22-31(21-29)40-44-34-15-4-5-16-36(34)46-40)33-23-28-13-7-17-41-37(28)38-32(33)14-8-18-42-38/h1-24H.
What are the key properties of 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole?
5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole has a molecular weight of 608.73 g/mol, XLogP of 10.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 58480082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).