6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole

C39H20N6O2S3 — CID 141370453

About 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole

6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole (PubChem CID 141370453) has the molecular formula C39H20N6O2S3 and a molecular weight of 700.83 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole
• PubChem CID: 141370453
• Molecular Formula: C39H20N6O2S3
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.08
• IUPAC Name: 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole
• SMILES: c1csc(-c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4s3)c(-c3nsc4ccccc34)c3nc(-c4noc5ccccc45)oc23)c1
• InChI: InChI=1S/C39H20N6O2S3/c1-6-15-25-20(10-1)34(44-47-25)38-43-35-32(33-21-11-2-7-16-26(21)50-45-33)31(39-42-24-14-5-8-17-27(24)49-39)30(29(36(35)46-38)28-18-9-19-48-28)37-40-22-12-3-4-13-23(22)41-37/h1-19H,(H,40,41)
• InChIKey: QIVPZWAYDAOCIS-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 106.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole?

The IUPAC name of 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole (CID 141370453) is 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole.

What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole?

The canonical SMILES for 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole is c1csc(-c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4s3)c(-c3nsc4ccccc34)c3nc(-c4noc5ccccc45)oc23)c1.

What is the InChIKey of 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole?

The InChIKey is QIVPZWAYDAOCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20N6O2S3/c1-6-15-25-20(10-1)34(44-47-25)38-43-35-32(33-21-11-2-7-16-26(21)50-45-33)31(39-42-24-14-5-8-17-27(24)49-39)30(29(36(35)46-38)28-18-9-19-48-28)37-40-22-12-3-4-13-23(22)41-37/h1-19H,(H,40,41).

What are the key properties of 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole?

6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole has a molecular weight of 700.83 g/mol, XLogP of 11.46, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 141370453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).