2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole

C21H11N3O2S — CID 149489817

IUPAC2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4nc(-c5ccc6cnoc6c5)sc4c3)nc2c1
InChIInChI=1S/C21H11N3O2S/c1-2-4-17-15(3-1)23-20(25-17)12-7-8-16-19(10-12)27-21(24-16)13-5-6-14-11-22-26-18(14)9-13/h1-11H
InChIKeyZEWFRBOGSLGNIR-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.91
Rot. Bonds2

About 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole

2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole (PubChem CID 149489817) has the molecular formula C21H11N3O2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
PubChem CID149489817
Molecular FormulaC21H11N3O2S
Molecular Weight369.41 g/mol
Exact Mass369.06
IUPAC Name2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4nc(-c5ccc6cnoc6c5)sc4c3)nc2c1
InChIInChI=1S/C21H11N3O2S/c1-2-4-17-15(3-1)23-20(25-17)12-7-8-16-19(10-12)27-21(24-16)13-5-6-14-11-22-26-18(14)9-13/h1-11H
InChIKeyZEWFRBOGSLGNIR-UHFFFAOYSA-N
XLogP5.91
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
CID 123750067
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
2-(2-quinolin-2-yl-1,3-benzothiazol-5-yl)-1,3-benzoxazole
CID 123231503
2-(3H-benzimidazol-5-yl)-5-(1,3-benzothiazol-2-yl)-1,3-benzoxazole
CID 129206911
2-[5-[6-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
CID 56943829
2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 168844879
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
2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole
CID 118672933
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(1-benzofuran-6-yl)-1,3-benzothiazole
CID 123795055
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-naphthalen-2-yl-1,3-benzoxazole;2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 160563783
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole (CID 149489817) is 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole is c1ccc2oc(-c3ccc4nc(-c5ccc6cnoc6c5)sc4c3)nc2c1.
What is the InChIKey of 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The InChIKey is ZEWFRBOGSLGNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O2S/c1-2-4-17-15(3-1)23-20(25-17)12-7-8-16-19(10-12)27-21(24-16)13-5-6-14-11-22-26-18(14)9-13/h1-11H.
What are the key properties of 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole has a molecular weight of 369.41 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 149489817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).