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

C32H18N4OS — CID 58479991

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
SMILESc1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c1)c1cccnc12
InChIInChI=1S/C32H18N4OS/c1-3-11-27-25(9-1)35-31(37-27)21-15-20(16-22(17-21)32-36-26-10-2-4-12-28(26)38-32)24-18-19-7-5-13-33-29(19)30-23(24)8-6-14-34-30/h1-18H
InChIKeyCAAWCPMRZYRUQJ-UHFFFAOYSA-N
MW506.59 g/mol
LogP8.53
Rot. Bonds3

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

2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole (PubChem CID 58479991) has the molecular formula C32H18N4OS and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
PubChem CID58479991
Molecular FormulaC32H18N4OS
Molecular Weight506.59 g/mol
Exact Mass506.12
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
SMILESc1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c1)c1cccnc12
InChIInChI=1S/C32H18N4OS/c1-3-11-27-25(9-1)35-31(37-27)21-15-20(16-22(17-21)32-36-26-10-2-4-12-28(26)38-32)24-18-19-7-5-13-33-29(19)30-23(24)8-6-14-34-30/h1-18H
InChIKeyCAAWCPMRZYRUQJ-UHFFFAOYSA-N
XLogP8.53
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 58.53
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 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole (CID 58479991) is 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole is c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c1)c1cccnc12.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole?
The InChIKey is CAAWCPMRZYRUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4OS/c1-3-11-27-25(9-1)35-31(37-27)21-15-20(16-22(17-21)32-36-26-10-2-4-12-28(26)38-32)24-18-19-7-5-13-33-29(19)30-23(24)8-6-14-34-30/h1-18H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole has a molecular weight of 506.59 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58479991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).