6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole

C21H12N4OS — CID 130453317

IUPAC6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc4nc(-c5ccc6scnc6c5)oc4c3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-2-4-15-14(3-1)23-20(24-15)12-5-7-16-18(10-12)26-21(25-16)13-6-8-19-17(9-13)22-11-27-19/h1-11H,(H,23,24)
InChIKeyAJIIJDBIERFBEP-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.65
Rot. Bonds2

About 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole

6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole (PubChem CID 130453317) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
PubChem CID130453317
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc4nc(-c5ccc6scnc6c5)oc4c3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-2-4-15-14(3-1)23-20(24-15)12-5-7-16-18(10-12)26-21(25-16)13-6-8-19-17(9-13)22-11-27-19/h1-11H,(H,23,24)
InChIKeyAJIIJDBIERFBEP-UHFFFAOYSA-N
XLogP5.65
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole (CID 130453317) is 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole is c1ccc2[nH]c(-c3ccc4nc(-c5ccc6scnc6c5)oc4c3)nc2c1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole?
The InChIKey is AJIIJDBIERFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-2-4-15-14(3-1)23-20(24-15)12-5-7-16-18(10-12)26-21(25-16)13-6-8-19-17(9-13)22-11-27-19/h1-11H,(H,23,24).
What are the key properties of 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole?
6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole has a molecular weight of 368.42 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 130453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).