2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole

C36H22N2S2 — CID 130389356

About 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole

2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 130389356) has the molecular formula C36H22N2S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 130389356
• Molecular Formula: C36H22N2S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc2sc(-c3ccc(-c4ccc5ccc(-c6ccc(-c7nc8ccccc8s7)cc6)cc5c4)cc3)nc2c1
• InChI: InChI=1S/C36H22N2S2/c1-3-7-33-31(5-1)37-35(39-33)26-15-9-23(10-16-26)28-19-13-25-14-20-29(22-30(25)21-28)24-11-17-27(18-12-24)36-38-32-6-2-4-8-34(32)40-36/h1-22H
• InChIKey: RPZTVGBTZOSTBF-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole (CID 130389356) is 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole is c1ccc2sc(-c3ccc(-c4ccc5ccc(-c6ccc(-c7nc8ccccc8s7)cc6)cc5c4)cc3)nc2c1.

What is the InChIKey of 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?

The InChIKey is RPZTVGBTZOSTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2S2/c1-3-7-33-31(5-1)37-35(39-33)26-15-9-23(10-16-26)28-19-13-25-14-20-29(22-30(25)21-28)24-11-17-27(18-12-24)36-38-32-6-2-4-8-34(32)40-36/h1-22H.

What are the key properties of 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?

2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 546.72 g/mol, XLogP of 10.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 130389356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).