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

C21H12N4OS — CID 54444556

IUPAC2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc4scnc4c3-c3nc4ccccc4o3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-2-6-14-13(5-1)23-20(24-14)12-9-10-17-19(22-11-27-17)18(12)21-25-15-7-3-4-8-16(15)26-21/h1-11H,(H,23,24)
InChIKeyXKLSUBQWRWFCLQ-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.65
Rot. Bonds2

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

2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole (PubChem CID 54444556) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
PubChem CID54444556
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc4scnc4c3-c3nc4ccccc4o3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-2-6-14-13(5-1)23-20(24-14)12-9-10-17-19(22-11-27-17)18(12)21-25-15-7-3-4-8-16(15)26-21/h1-11H,(H,23,24)
InChIKeyXKLSUBQWRWFCLQ-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 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole (CID 54444556) is 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3ccc4scnc4c3-c3nc4ccccc4o3)nc2c1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole?
The InChIKey is XKLSUBQWRWFCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-2-6-14-13(5-1)23-20(24-14)12-9-10-17-19(22-11-27-17)18(12)21-25-15-7-3-4-8-16(15)26-21/h1-11H,(H,23,24).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole?
2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-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 2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 54444556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).