5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid

C18H13N3O2S3 — CID 90868489

About 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid

5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 90868489) has the molecular formula C18H13N3O2S3 and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid
• PubChem CID: 90868489
• Molecular Formula: C18H13N3O2S3
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.02
• IUPAC Name: 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid
• SMILES: CC(/N=N/c1nc2ccccc2s1)c1ccc(-c2ccc(C(=O)O)s2)s1
• InChI: InChI=1S/C18H13N3O2S3/c1-10(20-21-18-19-11-4-2-3-5-13(11)26-18)12-6-7-14(24-12)15-8-9-16(25-15)17(22)23/h2-10H,1H3,(H,22,23)/b21-20+
• InChIKey: WCGUKWXRZZAQNU-QZQOTICOSA-N
• XLogP: 6.63
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
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]thiophen-2-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid (CID 90868489) is 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid is CC(/N=N/c1nc2ccccc2s1)c1ccc(-c2ccc(C(=O)O)s2)s1.

What is the InChIKey of 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid?

The InChIKey is WCGUKWXRZZAQNU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H13N3O2S3/c1-10(20-21-18-19-11-4-2-3-5-13(11)26-18)12-6-7-14(24-12)15-8-9-16(25-15)17(22)23/h2-10H,1H3,(H,22,23)/b21-20+.

What are the key properties of 5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid?

5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 399.52 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 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]thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90868489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).