2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole

C46H28N4OS — CID 168844879

IUPAC2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-c6nc7ccccc7s6)cc5)n4)cc3)ccc2c1
InChIInChI=1S/C46H28N4OS/c1-2-8-36-27-37(26-15-29(36)7-1)30-13-16-31(17-14-30)40-28-41(32-18-22-34(23-19-32)45-49-38-9-3-5-11-42(38)51-45)48-44(47-40)33-20-24-35(25-21-33)46-50-39-10-4-6-12-43(39)52-46/h1-28H
InChIKeyIBSWKZMNPKDDKQ-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.38
Rot. Bonds6

About 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole

2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 168844879) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
PubChem CID168844879
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-c6nc7ccccc7s6)cc5)n4)cc3)ccc2c1
InChIInChI=1S/C46H28N4OS/c1-2-8-36-27-37(26-15-29(36)7-1)30-13-16-31(17-14-30)40-28-41(32-18-22-34(23-19-32)45-49-38-9-3-5-11-42(38)51-45)48-44(47-40)33-20-24-35(25-21-33)46-50-39-10-4-6-12-43(39)52-46/h1-28H
InChIKeyIBSWKZMNPKDDKQ-UHFFFAOYSA-N
XLogP12.38
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 70829910
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole
CID 118672933
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 167017444
9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e][1,3]benzothiazole
CID 159319069
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176740351

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (CID 168844879) is 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is c1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-c6nc7ccccc7s6)cc5)n4)cc3)ccc2c1.
What is the InChIKey of 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is IBSWKZMNPKDDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-2-8-36-27-37(26-15-29(36)7-1)30-13-16-31(17-14-30)40-28-41(32-18-22-34(23-19-32)45-49-38-9-3-5-11-42(38)51-45)48-44(47-40)33-20-24-35(25-21-33)46-50-39-10-4-6-12-43(39)52-46/h1-28H.
What are the key properties of 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 684.82 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 168844879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).