2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole

C42H28N4S2 — CID 170047525

About 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole

2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole (PubChem CID 170047525) has the molecular formula C42H28N4S2 and a molecular weight of 652.85 g/mol. Its IUPAC name is 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 170047525
• Molecular Formula: C42H28N4S2
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.18
• IUPAC Name: 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
• SMILES: C1=CC(c2nc3ccccc3s2)CC=C1c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1
• InChI: InChI=1S/C42H28N4S2/c1-2-8-27(9-3-1)28-14-20-31(21-15-28)40-43-36(29-16-22-32(23-17-29)41-45-34-10-4-6-12-38(34)47-41)26-37(44-40)30-18-24-33(25-19-30)42-46-35-11-5-7-13-39(35)48-42/h1-24,26,33H,25H2
• InChIKey: KWYFQWOXPWHMSM-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole (CID 170047525) is 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole is C1=CC(c2nc3ccccc3s2)CC=C1c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1.

What is the InChIKey of 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole?

The InChIKey is KWYFQWOXPWHMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4S2/c1-2-8-27(9-3-1)28-14-20-31(21-15-28)40-43-36(29-16-22-32(23-17-29)41-45-34-10-4-6-12-38(34)47-41)26-37(44-40)30-18-24-33(25-19-30)42-46-35-11-5-7-13-39(35)48-42/h1-24,26,33H,25H2.

What are the key properties of 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole?

2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole has a molecular weight of 652.85 g/mol, XLogP of 11.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 170047525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).