2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C39H23N3OS2 — CID 167017597

IUPAC2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7s6)cc5)cc(-c5nc6ccccc6s5)c4)cc3)nc2c1
InChIInChI=1S/C39H23N3OS2/c1-4-10-34-31(7-1)40-37(43-34)26-17-13-24(14-18-26)28-21-29(23-30(22-28)39-42-33-9-3-6-12-36(33)45-39)25-15-19-27(20-16-25)38-41-32-8-2-5-11-35(32)44-38/h1-23H
InChIKeyWXUPTAAHLUISLL-UHFFFAOYSA-N
MW613.77 g/mol
LogP11.38
Rot. Bonds5

About 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 167017597) has the molecular formula C39H23N3OS2 and a molecular weight of 613.77 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID167017597
Molecular FormulaC39H23N3OS2
Molecular Weight613.77 g/mol
Exact Mass613.13
IUPAC Name2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7s6)cc5)cc(-c5nc6ccccc6s5)c4)cc3)nc2c1
InChIInChI=1S/C39H23N3OS2/c1-4-10-34-31(7-1)40-37(43-34)26-17-13-24(14-18-26)28-21-29(23-30(22-28)39-42-33-9-3-6-12-36(33)45-39)25-15-19-27(20-16-25)38-41-32-8-2-5-11-35(32)44-38/h1-23H
InChIKeyWXUPTAAHLUISLL-UHFFFAOYSA-N
XLogP11.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 168844879
5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine
CID 166648456
2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole
CID 118672933
2-[5-[6-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
CID 56943829
4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]aniline
CID 176651706
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenyl-N-[4-([1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]aniline
CID 176651596
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783951
2-(2-quinolin-2-yl-1,3-benzothiazol-5-yl)-1,3-benzoxazole
CID 123231503
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
CID 149489817
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 167017597) is 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7s6)cc5)cc(-c5nc6ccccc6s5)c4)cc3)nc2c1.
What is the InChIKey of 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is WXUPTAAHLUISLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3OS2/c1-4-10-34-31(7-1)40-37(43-34)26-17-13-24(14-18-26)28-21-29(23-30(22-28)39-42-33-9-3-6-12-36(33)45-39)25-15-19-27(20-16-25)38-41-32-8-2-5-11-35(32)44-38/h1-23H.
What are the key properties of 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 613.77 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 167017597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).