2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide

C27H22N4O2S2 — CID 72986960

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide (PubChem CID 72986960) has the molecular formula C27H22N4O2S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide
• PubChem CID: 72986960
• Molecular Formula: C27H22N4O2S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.12
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)NC(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
• InChI: InChI=1S/C27H22N4O2S2/c32-24(18-34-26-30-22-12-4-5-13-23(22)35-26)31-25(19-8-2-1-3-9-19)27(33,20-10-6-14-28-16-20)21-11-7-15-29-17-21/h1-17,25,33H,18H2,(H,31,32)
• InChIKey: QREJDMFEWMXSPZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide (CID 72986960) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide is O=C(CSc1nc2ccccc2s1)NC(c1ccccc1)C(O)(c1cccnc1)c1cccnc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide?

The InChIKey is QREJDMFEWMXSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S2/c32-24(18-34-26-30-22-12-4-5-13-23(22)35-26)31-25(19-8-2-1-3-9-19)27(33,20-10-6-14-28-16-20)21-11-7-15-29-17-21/h1-17,25,33H,18H2,(H,31,32).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide has a molecular weight of 498.63 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)acetamide is sourced from PubChem (CID 72986960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).