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

C23H17N5O3S — CID 122447574

IUPAC2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole
SMILESCCS(=O)(=O)n1ncc2ccc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21
InChIInChI=1S/C23H17N5O3S/c1-2-32(29,30)28-20-11-14(7-8-16(20)13-24-28)15-9-10-19-21(12-15)31-23(27-19)22-25-17-5-3-4-6-18(17)26-22/h3-13H,2H2,1H3,(H,25,26)
InChIKeyDSVMJSYOWVQELW-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.59
Rot. Bonds4

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

2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole (PubChem CID 122447574) has the molecular formula C23H17N5O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole
PubChem CID122447574
Molecular FormulaC23H17N5O3S
Molecular Weight443.49 g/mol
Exact Mass443.11
IUPAC Name2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole
SMILESCCS(=O)(=O)n1ncc2ccc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21
InChIInChI=1S/C23H17N5O3S/c1-2-32(29,30)28-20-11-14(7-8-16(20)13-24-28)15-9-10-19-21(12-15)31-23(27-19)22-25-17-5-3-4-6-18(17)26-22/h3-13H,2H2,1H3,(H,25,26)
InChIKeyDSVMJSYOWVQELW-UHFFFAOYSA-N
XLogP4.59
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole (CID 122447574) is 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole is CCS(=O)(=O)n1ncc2ccc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole?
The InChIKey is DSVMJSYOWVQELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S/c1-2-32(29,30)28-20-11-14(7-8-16(20)13-24-28)15-9-10-19-21(12-15)31-23(27-19)22-25-17-5-3-4-6-18(17)26-22/h3-13H,2H2,1H3,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole?
2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole has a molecular weight of 443.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-6-(1-ethylsulfonylindazol-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 122447574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).