2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole

C50H33N5O2S2 — CID 91045967

About 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole

2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole (PubChem CID 91045967) has the molecular formula C50H33N5O2S2 and a molecular weight of 799.98 g/mol. Its IUPAC name is 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole
• PubChem CID: 91045967
• Molecular Formula: C50H33N5O2S2
• Molecular Weight: 799.98 g/mol
• Exact Mass: 799.21
• IUPAC Name: 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole
• SMILES: c1ccc(CSc2ccccc2-c2c(-c3nc4ccccc4o3)c(-c3cc4ccccc4o3)c(-c3nc4ccccc4[nH]3)c3c2N(c2cc4ccccc4[nH]2)CS3)cc1
• InChI: InChI=1S/C50H33N5O2S2/c1-2-14-30(15-3-1)28-58-41-25-13-6-18-33(41)43-45(50-54-37-22-10-12-24-39(37)57-50)44(40-26-32-17-5-11-23-38(32)56-40)46(49-52-35-20-8-9-21-36(35)53-49)48-47(43)55(29-59-48)42-27-31-16-4-7-19-34(31)51-42/h1-27,51H,28-29H2,(H,52,53)
• InChIKey: IIIZPZQBMBUZNV-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 86.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.98
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole?

The IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole (CID 91045967) is 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole is c1ccc(CSc2ccccc2-c2c(-c3nc4ccccc4o3)c(-c3cc4ccccc4o3)c(-c3nc4ccccc4[nH]3)c3c2N(c2cc4ccccc4[nH]2)CS3)cc1.

What is the InChIKey of 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole?

The InChIKey is IIIZPZQBMBUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5O2S2/c1-2-14-30(15-3-1)28-58-41-25-13-6-18-33(41)43-45(50-54-37-22-10-12-24-39(37)57-50)44(40-26-32-17-5-11-23-38(32)56-40)46(49-52-35-20-8-9-21-36(35)53-49)48-47(43)55(29-59-48)42-27-31-16-4-7-19-34(31)51-42/h1-27,51H,28-29H2,(H,52,53).

What are the key properties of 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole?

2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole has a molecular weight of 799.98 g/mol, XLogP of 14.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 91045967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).