N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide

C21H17ClN4O4S2 — CID 90723709

About N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide

N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide (PubChem CID 90723709) has the molecular formula C21H17ClN4O4S2 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide
• PubChem CID: 90723709
• Molecular Formula: C21H17ClN4O4S2
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.04
• IUPAC Name: N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide
• SMILES: CC(=O)NS(=O)(=O)c1ccc(Cl)c(-c2ccc(C(C)/N=N/c3nc4ccccc4s3)o2)c1
• InChI: InChI=1S/C21H17ClN4O4S2/c1-12(24-25-21-23-17-5-3-4-6-20(17)31-21)18-9-10-19(30-18)15-11-14(7-8-16(15)22)32(28,29)26-13(2)27/h3-12H,1-2H3,(H,26,27)/b25-24+
• InChIKey: IXJKEHXMOYVVGX-OCOZRVBESA-N
• XLogP: 5.88
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide?

The IUPAC name of N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide (CID 90723709) is N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide.

What is the SMILES notation for N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide?

The canonical SMILES for N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(Cl)c(-c2ccc(C(C)/N=N/c3nc4ccccc4s3)o2)c1.

What is the InChIKey of N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide?

The InChIKey is IXJKEHXMOYVVGX-OCOZRVBESA-N. The full InChI is InChI=1S/C21H17ClN4O4S2/c1-12(24-25-21-23-17-5-3-4-6-20(17)31-21)18-9-10-19(30-18)15-11-14(7-8-16(15)22)32(28,29)26-13(2)27/h3-12H,1-2H3,(H,26,27)/b25-24+.

What are the key properties of N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide?

N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide has a molecular weight of 488.98 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide is sourced from PubChem (CID 90723709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).