2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole

C21H11N3O2S — CID 139379682

IUPAC2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4sc(-c5ccc6cnoc6c5)nc4c3)nc2c1
InChIInChI=1S/C21H11N3O2S/c1-2-4-17-15(3-1)23-20(25-17)12-7-8-19-16(9-12)24-21(27-19)13-5-6-14-11-22-26-18(14)10-13/h1-11H
InChIKeyRCALNBKOZUAIRW-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.91
Rot. Bonds2

About 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole

2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole (PubChem CID 139379682) 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-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole
PubChem CID139379682
Molecular FormulaC21H11N3O2S
Molecular Weight369.41 g/mol
Exact Mass369.06
IUPAC Name2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4sc(-c5ccc6cnoc6c5)nc4c3)nc2c1
InChIInChI=1S/C21H11N3O2S/c1-2-4-17-15(3-1)23-20(25-17)12-7-8-19-16(9-12)24-21(27-19)13-5-6-14-11-22-26-18(14)10-13/h1-11H
InChIKeyRCALNBKOZUAIRW-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

Analyze 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole (CID 139379682) is 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole is c1ccc2oc(-c3ccc4sc(-c5ccc6cnoc6c5)nc4c3)nc2c1.
What is the InChIKey of 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole?
The InChIKey is RCALNBKOZUAIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O2S/c1-2-4-17-15(3-1)23-20(25-17)12-7-8-19-16(9-12)24-21(27-19)13-5-6-14-11-22-26-18(14)10-13/h1-11H.
What are the key properties of 2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole?
2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-5-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-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 139379682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).