2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole

C33H19N3OS — CID 58480035

IUPAC2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3cc(-c4nc5ccccc5o4)nc(-c4nc5ccccc5s4)c3)c3ccccc3cc2c1
InChIInChI=1S/C33H19N3OS/c1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)31(23)22-18-27(32-35-25-13-5-7-15-29(25)37-32)34-28(19-22)33-36-26-14-6-8-16-30(26)38-33/h1-19H
InChIKeyZWDSYRTWGKCGLY-UHFFFAOYSA-N
MW505.60 g/mol
LogP9.14
Rot. Bonds3

About 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole

2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole (PubChem CID 58480035) has the molecular formula C33H19N3OS and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
PubChem CID58480035
Molecular FormulaC33H19N3OS
Molecular Weight505.60 g/mol
Exact Mass505.12
IUPAC Name2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3cc(-c4nc5ccccc5o4)nc(-c4nc5ccccc5s4)c3)c3ccccc3cc2c1
InChIInChI=1S/C33H19N3OS/c1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)31(23)22-18-27(32-35-25-13-5-7-15-29(25)37-32)34-28(19-22)33-36-26-14-6-8-16-30(26)38-33/h1-19H
InChIKeyZWDSYRTWGKCGLY-UHFFFAOYSA-N
XLogP9.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole (CID 58480035) is 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole is c1ccc2c(-c3cc(-c4nc5ccccc5o4)nc(-c4nc5ccccc5s4)c3)c3ccccc3cc2c1.
What is the InChIKey of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole?
The InChIKey is ZWDSYRTWGKCGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3OS/c1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)31(23)22-18-27(32-35-25-13-5-7-15-29(25)37-32)34-28(19-22)33-36-26-14-6-8-16-30(26)38-33/h1-19H.
What are the key properties of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole?
2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole has a molecular weight of 505.60 g/mol, XLogP of 9.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 58480035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).