3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

C34H20N2O2S2 — CID 137082980

About 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (PubChem CID 137082980) has the molecular formula C34H20N2O2S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
• PubChem CID: 137082980
• Molecular Formula: C34H20N2O2S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.10
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
• SMILES: Oc1c(-c2nc3ccccc3s2)cc2ccccc2c1-c1c(O)c(-c2nc3ccccc3s2)cc2ccccc12
• InChI: InChI=1S/C34H20N2O2S2/c37-31-23(33-35-25-13-5-7-15-27(25)39-33)17-19-9-1-3-11-21(19)29(31)30-22-12-4-2-10-20(22)18-24(32(30)38)34-36-26-14-6-8-16-28(26)40-34/h1-18,37-38H
• InChIKey: SOESNPFSUQNFRO-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (CID 137082980) is 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is Oc1c(-c2nc3ccccc3s2)cc2ccccc2c1-c1c(O)c(-c2nc3ccccc3s2)cc2ccccc12.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?

The InChIKey is SOESNPFSUQNFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O2S2/c37-31-23(33-35-25-13-5-7-15-27(25)39-33)17-19-9-1-3-11-21(19)29(31)30-22-12-4-2-10-20(22)18-24(32(30)38)34-36-26-14-6-8-16-28(26)40-34/h1-18,37-38H.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?

3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol has a molecular weight of 552.68 g/mol, XLogP of 9.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 137082980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).