2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

C36H45ClN4O6S — CID 68717728

About 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (PubChem CID 68717728) has the molecular formula C36H45ClN4O6S and a molecular weight of 697.30 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
• PubChem CID: 68717728
• Molecular Formula: C36H45ClN4O6S
• Molecular Weight: 697.30 g/mol
• Exact Mass: 696.27
• IUPAC Name: 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
• SMILES: CCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1ccc(Cl)cc1
• InChI: InChI=1S/C36H45ClN4O6S/c1-3-39(4-2)18-19-40(32(43)17-23-47-22-16-26-10-12-29(37)13-11-26)20-21-41(36(45)46)25-28(24-27-8-6-5-7-9-27)30-14-15-31(42)33-34(30)48-35(44)38-33/h5-15,28,42H,3-4,16-25H2,1-2H3,(H,38,44)(H,45,46)
• InChIKey: OGSUANDDGNTMSS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 126.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.30
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?

The IUPAC name of 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (CID 68717728) is 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.

What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?

The canonical SMILES for 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is CCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1ccc(Cl)cc1.

What is the InChIKey of 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?

The InChIKey is OGSUANDDGNTMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN4O6S/c1-3-39(4-2)18-19-40(32(43)17-23-47-22-16-26-10-12-29(37)13-11-26)20-21-41(36(45)46)25-28(24-27-8-6-5-7-9-27)30-14-15-31(42)33-34(30)48-35(44)38-33/h5-15,28,42H,3-4,16-25H2,1-2H3,(H,38,44)(H,45,46).

What are the key properties of 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?

2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid has a molecular weight of 697.30 g/mol, XLogP of 6.07, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 68717728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).