2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole

C28H15N9O3S2 — CID 141196730

About 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole

2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole (PubChem CID 141196730) has the molecular formula C28H15N9O3S2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole
• PubChem CID: 141196730
• Molecular Formula: C28H15N9O3S2
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.07
• IUPAC Name: 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole
• SMILES: c1ccc2oc(C3(c4csnn4)OC(c4noc5ccccc45)=C(c4nccs4)N3c3cccc4n[nH]nc34)nc2c1
• InChI: InChI=1S/C28H15N9O3S2/c1-3-10-19-15(6-1)22(34-40-19)25-24(26-29-12-13-41-26)37(18-9-5-8-17-23(18)33-35-31-17)28(39-25,21-14-42-36-32-21)27-30-16-7-2-4-11-20(16)38-27/h1-14H,(H,31,33,35)
• InChIKey: LBMSEKAFKPHMPE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 144.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole (CID 141196730) is 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole is c1ccc2oc(C3(c4csnn4)OC(c4noc5ccccc45)=C(c4nccs4)N3c3cccc4n[nH]nc34)nc2c1.

What is the InChIKey of 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole?

The InChIKey is LBMSEKAFKPHMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N9O3S2/c1-3-10-19-15(6-1)22(34-40-19)25-24(26-29-12-13-41-26)37(18-9-5-8-17-23(18)33-35-31-17)28(39-25,21-14-42-36-32-21)27-30-16-7-2-4-11-20(16)38-27/h1-14H,(H,31,33,35).

What are the key properties of 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole?

2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole has a molecular weight of 589.62 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141196730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).