N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide

C28H24N4O4S2 — CID 91001098

About N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide

N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide (PubChem CID 91001098) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide
• PubChem CID: 91001098
• Molecular Formula: C28H24N4O4S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.12
• IUPAC Name: N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide
• SMILES: CC(/N=N/c1nc2ccccc2s1)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CCc3ccccc3)c2)o1
• InChI: InChI=1S/C28H24N4O4S2/c1-19(30-31-28-29-23-12-5-6-13-26(23)37-28)24-15-16-25(36-24)21-10-7-11-22(18-21)38(34,35)32-27(33)17-14-20-8-3-2-4-9-20/h2-13,15-16,18-19H,14,17H2,1H3,(H,32,33)/b31-30+
• InChIKey: MNDDPEPSSXCUTD-NVQSTNCTSA-N
• XLogP: 6.84
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.84
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]phenyl]sulfonyl-3-phenylpropanamide?

The IUPAC name of N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide (CID 91001098) is N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide.

What is the SMILES notation for N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide?

The canonical SMILES for N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide is CC(/N=N/c1nc2ccccc2s1)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CCc3ccccc3)c2)o1.

What is the InChIKey of N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide?

The InChIKey is MNDDPEPSSXCUTD-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-19(30-31-28-29-23-12-5-6-13-26(23)37-28)24-15-16-25(36-24)21-10-7-11-22(18-21)38(34,35)32-27(33)17-14-20-8-3-2-4-9-20/h2-13,15-16,18-19H,14,17H2,1H3,(H,32,33)/b31-30+.

What are the key properties of N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide?

N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide has a molecular weight of 544.66 g/mol, XLogP of 6.84, 9 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]phenyl]sulfonyl-3-phenylpropanamide is sourced from PubChem (CID 91001098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).