2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole

C45H27N9OS — CID 141220904

About 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole

2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 141220904) has the molecular formula C45H27N9OS and a molecular weight of 741.84 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 141220904
• Molecular Formula: C45H27N9OS
• Molecular Weight: 741.84 g/mol
• Exact Mass: 741.21
• IUPAC Name: 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole
• SMILES: c1ccc2[nH]c(-c3c(-c4nc5ccccc5[nH]4)c(-c4cc[nH]n4)c(-c4nc5ccccc5o4)c(-c4nsc5ccccc45)c3-c3n[nH]c4ccccc34)cc2c1
• InChI: InChI=1S/C45H27N9OS/c1-4-14-27-24(11-1)23-33(47-27)37-38(42-25-12-2-5-15-28(25)52-53-42)39(43-26-13-3-10-20-35(26)56-54-43)41(45-50-31-18-8-9-19-34(31)55-45)36(32-21-22-46-51-32)40(37)44-48-29-16-6-7-17-30(29)49-44/h1-23,47H,(H,46,51)(H,48,49)(H,52,53)
• InChIKey: FUYGHGQZTIHUJH-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 140.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.84
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole (CID 141220904) is 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole is c1ccc2[nH]c(-c3c(-c4nc5ccccc5[nH]4)c(-c4cc[nH]n4)c(-c4nc5ccccc5o4)c(-c4nsc5ccccc45)c3-c3n[nH]c4ccccc34)cc2c1.

What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole?

The InChIKey is FUYGHGQZTIHUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N9OS/c1-4-14-27-24(11-1)23-33(47-27)37-38(42-25-12-2-5-15-28(25)52-53-42)39(43-26-13-3-10-20-35(26)56-54-43)41(45-50-31-18-8-9-19-34(31)55-45)36(32-21-22-46-51-32)40(37)44-48-29-16-6-7-17-30(29)49-44/h1-23,47H,(H,46,51)(H,48,49)(H,52,53).

What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole?

2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 741.84 g/mol, XLogP of 11.40, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141220904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).