5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid

C21H15N3O5S — CID 91898688

About 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 91898688) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 91898688
• Molecular Formula: C21H15N3O5S
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.07
• IUPAC Name: 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: CC(/N=N/c1nc2ccccc2s1)c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1
• InChI: InChI=1S/C21H15N3O5S/c1-11(23-24-21-22-15-4-2-3-5-18(15)30-21)16-6-7-17(29-16)12-8-13(19(25)26)10-14(9-12)20(27)28/h2-11H,1H3,(H,25,26)(H,27,28)/b24-23+
• InChIKey: IPLYWYKPTUZLAZ-WCWDXBQESA-N
• XLogP: 5.80
• TPSA: 125.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 91898688) is 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid is CC(/N=N/c1nc2ccccc2s1)c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1.

What is the InChIKey of 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is IPLYWYKPTUZLAZ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-11(23-24-21-22-15-4-2-3-5-18(15)30-21)16-6-7-17(29-16)12-8-13(19(25)26)10-14(9-12)20(27)28/h2-11H,1H3,(H,25,26)(H,27,28)/b24-23+.

What are the key properties of 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91898688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).