3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole

C29H19N11O2S — CID 141006566

About 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole

3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole (PubChem CID 141006566) has the molecular formula C29H19N11O2S and a molecular weight of 585.61 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole
• PubChem CID: 141006566
• Molecular Formula: C29H19N11O2S
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.14
• IUPAC Name: 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole
• SMILES: c1c[nH]c(C2(c3cn[nH]n3)C(c3nc4ccccc4[nH]3)=C(c3noc4ccccc34)N(c3ccon3)N2c2nccs2)c1
• InChI: InChI=1S/C29H19N11O2S/c1-4-9-20-17(6-1)25(37-42-20)26-24(27-33-18-7-2-3-8-19(18)34-27)29(21-10-5-12-30-21,22-16-32-38-35-22)40(28-31-13-15-43-28)39(26)23-11-14-41-36-23/h1-16,30H,(H,33,34)(H,32,35,38)
• InChIKey: ITLPXHVZOBHIGK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 157.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole?

The IUPAC name of 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole (CID 141006566) is 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole.

What is the SMILES notation for 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole?

The canonical SMILES for 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole is c1c[nH]c(C2(c3cn[nH]n3)C(c3nc4ccccc4[nH]3)=C(c3noc4ccccc34)N(c3ccon3)N2c2nccs2)c1.

What is the InChIKey of 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole?

The InChIKey is ITLPXHVZOBHIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N11O2S/c1-4-9-20-17(6-1)25(37-42-20)26-24(27-33-18-7-2-3-8-19(18)34-27)29(21-10-5-12-30-21,22-16-32-38-35-22)40(28-31-13-15-43-28)39(26)23-11-14-41-36-23/h1-16,30H,(H,33,34)(H,32,35,38).

What are the key properties of 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole?

3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole has a molecular weight of 585.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole is sourced from PubChem (CID 141006566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).