2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide

C26H30N4OS2 — CID 50868706

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50868706) has the molecular formula C26H30N4OS2 and a molecular weight of 478.69 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide
• PubChem CID: 50868706
• Molecular Formula: C26H30N4OS2
• Molecular Weight: 478.69 g/mol
• Exact Mass: 478.19
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide
• SMILES: CCCN1c2cc(C)c(/C=N/NC(=O)CSc3nc4ccccc4s3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H30N4OS2/c1-6-11-30-22-12-17(2)19(13-20(22)18(3)14-26(30,4)5)15-27-29-24(31)16-32-25-28-21-9-7-8-10-23(21)33-25/h7-10,12-15H,6,11,16H2,1-5H3,(H,29,31)/b27-15+
• InChIKey: PUEMKQFEKHAWND-JFLMPSFJSA-N
• XLogP: 6.26
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide (CID 50868706) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide is CCCN1c2cc(C)c(/C=N/NC(=O)CSc3nc4ccccc4s3)cc2C(C)=CC1(C)C.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide?

The InChIKey is PUEMKQFEKHAWND-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H30N4OS2/c1-6-11-30-22-12-17(2)19(13-20(22)18(3)14-26(30,4)5)15-27-29-24(31)16-32-25-28-21-9-7-8-10-23(21)33-25/h7-10,12-15H,6,11,16H2,1-5H3,(H,29,31)/b27-15+.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 478.69 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50868706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).