2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole

C53H31N7O2S3 — CID 141432631

About 2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole (PubChem CID 141432631) has the molecular formula C53H31N7O2S3 and a molecular weight of 894.08 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole
• PubChem CID: 141432631
• Molecular Formula: C53H31N7O2S3
• Molecular Weight: 894.08 g/mol
• Exact Mass: 893.17
• IUPAC Name: 2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole
• SMILES: c1ccc2oc(N3c4c(c(-c5nc6ccccc6s5)c(-c5nc6ccccc6o5)c(Sc5cccc6ccccc56)c4-c4cc5ccccc5s4)NN3c3nc4ccccc4[nH]3)cc2c1
• InChI: InChI=1S/C53H31N7O2S3/c1-4-18-33-30(14-1)17-13-27-41(33)64-50-45(43-28-32-16-3-11-25-40(32)63-43)49-48(46(52-55-37-22-8-12-26-42(37)65-52)47(50)51-54-36-21-7-10-24-39(36)62-51)58-60(53-56-34-19-5-6-20-35(34)57-53)59(49)44-29-31-15-2-9-23-38(31)61-44/h1-29,58H,(H,56,57)
• InChIKey: VHKABZSECGZNLN-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 99.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.08
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole (CID 141432631) is 2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole is c1ccc2oc(N3c4c(c(-c5nc6ccccc6s5)c(-c5nc6ccccc6o5)c(Sc5cccc6ccccc56)c4-c4cc5ccccc5s4)NN3c3nc4ccccc4[nH]3)cc2c1.

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

The InChIKey is VHKABZSECGZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N7O2S3/c1-4-18-33-30(14-1)17-13-27-41(33)64-50-45(43-28-32-16-3-11-25-40(32)63-43)49-48(46(52-55-37-22-8-12-26-42(37)65-52)47(50)51-54-36-21-7-10-24-39(36)62-51)58-60(53-56-34-19-5-6-20-35(34)57-53)59(49)44-29-31-15-2-9-23-38(31)61-44/h1-29,58H,(H,56,57).

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

2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole has a molecular weight of 894.08 g/mol, XLogP of 15.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 141432631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).