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

C34H17N7O2S2 — CID 137161836

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

7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole (PubChem CID 137161836) has the molecular formula C34H17N7O2S2 and a molecular weight of 619.69 g/mol. Its IUPAC name is 7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole
• PubChem CID: 137161836
• Molecular Formula: C34H17N7O2S2
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.09
• IUPAC Name: 7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole
• SMILES: c1ccc2sc(-c3c(-c4cccc5[nH]nnc45)c(-c4noc5ccccc45)c(-c4nsc5ccccc45)c4ocnc34)nc2c1
• InChI: InChI=1S/C34H17N7O2S2/c1-4-13-22-17(8-1)30(39-43-22)26-25(19-10-7-12-21-29(19)38-41-37-21)28(34-36-20-11-3-6-15-24(20)44-34)32-33(42-16-35-32)27(26)31-18-9-2-5-14-23(18)45-40-31/h1-16H,(H,37,38,41)
• InChIKey: YAJOOTMWVNJPBB-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole (CID 137161836) is 7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole.

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

The canonical SMILES for 7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole is c1ccc2sc(-c3c(-c4cccc5[nH]nnc45)c(-c4noc5ccccc45)c(-c4nsc5ccccc45)c4ocnc34)nc2c1.

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

The InChIKey is YAJOOTMWVNJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N7O2S2/c1-4-13-22-17(8-1)30(39-43-22)26-25(19-10-7-12-21-29(19)38-41-37-21)28(34-36-20-11-3-6-15-24(20)44-34)32-33(42-16-35-32)27(26)31-18-9-2-5-14-23(18)45-40-31/h1-16H,(H,37,38,41).

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

7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole has a molecular weight of 619.69 g/mol, XLogP of 9.13, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 137161836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).