2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol

C33H26N2OS — CID 164742445

About 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol

2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 164742445) has the molecular formula C33H26N2OS and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
• PubChem CID: 164742445
• Molecular Formula: C33H26N2OS
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
• SMILES: CC(C)(c1ccccc1)c1ccc(-c2cccc(-c3cccc4sc(-c5ccccc5O)nc34)c2)nc1
• InChI: InChI=1S/C33H26N2OS/c1-33(2,24-12-4-3-5-13-24)25-18-19-28(34-21-25)23-11-8-10-22(20-23)26-15-9-17-30-31(26)35-32(37-30)27-14-6-7-16-29(27)36/h3-21,36H,1-2H3
• InChIKey: KCFYGUVGTLYEBT-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol (CID 164742445) is 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol is CC(C)(c1ccccc1)c1ccc(-c2cccc(-c3cccc4sc(-c5ccccc5O)nc34)c2)nc1.

What is the InChIKey of 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?

The InChIKey is KCFYGUVGTLYEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2OS/c1-33(2,24-12-4-3-5-13-24)25-18-19-28(34-21-25)23-11-8-10-22(20-23)26-15-9-17-30-31(26)35-32(37-30)27-14-6-7-16-29(27)36/h3-21,36H,1-2H3.

What are the key properties of 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?

2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 498.65 g/mol, XLogP of 8.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 164742445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).