3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid

C33H43ClN4O7S — CID 25157885

About 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid

3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid (PubChem CID 25157885) has the molecular formula C33H43ClN4O7S and a molecular weight of 675.25 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid
• PubChem CID: 25157885
• Molecular Formula: C33H43ClN4O7S
• Molecular Weight: 675.25 g/mol
• Exact Mass: 674.25
• IUPAC Name: 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid
• SMILES: CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1.O=C(O)c1ccco1
• InChI: InChI=1S/C28H39ClN4O4S.C5H4O3/c1-3-32(4-2)16-17-33(25(35)12-19-37-18-11-21-6-5-7-23(29)20-21)15-14-30-13-10-22-8-9-24(34)26-27(22)38-28(36)31-26;6-5(7)4-2-1-3-8-4/h5-9,20,30,34H,3-4,10-19H2,1-2H3,(H,31,36);1-3H,(H,6,7)
• InChIKey: VUROZQDFDGPRGS-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.25
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid?

The IUPAC name of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid (CID 25157885) is 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid.

What is the SMILES notation for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid?

The canonical SMILES for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid is CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1.O=C(O)c1ccco1.

What is the InChIKey of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid?

The InChIKey is VUROZQDFDGPRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN4O4S.C5H4O3/c1-3-32(4-2)16-17-33(25(35)12-19-37-18-11-21-6-5-7-23(29)20-21)15-14-30-13-10-22-8-9-24(34)26-27(22)38-28(36)31-26;6-5(7)4-2-1-3-8-4/h5-9,20,30,34H,3-4,10-19H2,1-2H3,(H,31,36);1-3H,(H,6,7).

What are the key properties of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid?

3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid has a molecular weight of 675.25 g/mol, XLogP of 4.88, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;furan-2-carboxylic acid is sourced from PubChem (CID 25157885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).