2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole

C36H29N5O2S2 — CID 17067447

About 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole

2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole (PubChem CID 17067447) has the molecular formula C36H29N5O2S2 and a molecular weight of 627.80 g/mol. Its IUPAC name is 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole
• PubChem CID: 17067447
• Molecular Formula: C36H29N5O2S2
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.18
• IUPAC Name: 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole
• SMILES: c1ccc(CN2CN(c3nc4ccc(Oc5ccccc5)cc4s3)CN(c3nc4ccc(Oc5ccccc5)cc4s3)C2)cc1
• InChI: InChI=1S/C36H29N5O2S2/c1-4-10-26(11-5-1)22-39-23-40(35-37-31-18-16-29(20-33(31)44-35)42-27-12-6-2-7-13-27)25-41(24-39)36-38-32-19-17-30(21-34(32)45-36)43-28-14-8-3-9-15-28/h1-21H,22-25H2
• InChIKey: HLCFZBKPAVMOEH-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 53.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole?

The IUPAC name of 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole (CID 17067447) is 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole.

What is the SMILES notation for 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole?

The canonical SMILES for 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole is c1ccc(CN2CN(c3nc4ccc(Oc5ccccc5)cc4s3)CN(c3nc4ccc(Oc5ccccc5)cc4s3)C2)cc1.

What is the InChIKey of 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole?

The InChIKey is HLCFZBKPAVMOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O2S2/c1-4-10-26(11-5-1)22-39-23-40(35-37-31-18-16-29(20-33(31)44-35)42-27-12-6-2-7-13-27)25-41(24-39)36-38-32-19-17-30(21-34(32)45-36)43-28-14-8-3-9-15-28/h1-21H,22-25H2.

What are the key properties of 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole?

2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole has a molecular weight of 627.80 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole is sourced from PubChem (CID 17067447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).