3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid

C27H33N7O5S — CID 177056513

About 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid

3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid (PubChem CID 177056513) has the molecular formula C27H33N7O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid
• PubChem CID: 177056513
• Molecular Formula: C27H33N7O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid
• SMILES: CN(C)c1ccc(/N=N/c2nc3ccc(OCCCCn4cc(COCCOCCC(=O)O)nn4)cc3s2)cc1
• InChI: InChI=1S/C27H33N7O5S/c1-33(2)22-7-5-20(6-8-22)29-31-27-28-24-10-9-23(17-25(24)40-27)39-13-4-3-12-34-18-21(30-32-34)19-38-16-15-37-14-11-26(35)36/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,35,36)/b31-29+
• InChIKey: WBHPQWSAMFUAMV-OWWNRXNESA-N
• XLogP: 5.24
• TPSA: 136.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid (CID 177056513) is 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid is CN(C)c1ccc(/N=N/c2nc3ccc(OCCCCn4cc(COCCOCCC(=O)O)nn4)cc3s2)cc1.

What is the InChIKey of 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid?

The InChIKey is WBHPQWSAMFUAMV-OWWNRXNESA-N. The full InChI is InChI=1S/C27H33N7O5S/c1-33(2)22-7-5-20(6-8-22)29-31-27-28-24-10-9-23(17-25(24)40-27)39-13-4-3-12-34-18-21(30-32-34)19-38-16-15-37-14-11-26(35)36/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,35,36)/b31-29+.

What are the key properties of 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid?

3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid has a molecular weight of 567.67 g/mol, XLogP of 5.24, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]butyl]triazol-4-yl]methoxy]ethoxy]propanoic acid is sourced from PubChem (CID 177056513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).