4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C24H28N2O7S3 — CID 20620637

About 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620637) has the molecular formula C24H28N2O7S3 and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• PubChem CID: 20620637
• Molecular Formula: C24H28N2O7S3
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• SMILES: CCOc1ccc2nc(SCCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)sc2c1
• InChI: InChI=1S/C24H28N2O7S3/c1-2-32-18-6-9-20-21(16-18)35-23(25-20)34-15-3-12-33-17-4-7-19(8-5-17)36(29,30)24(22(27)26-28)10-13-31-14-11-24/h4-9,16,28H,2-3,10-15H2,1H3,(H,26,27)
• InChIKey: JXDAFTQUSZYLCI-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The IUPAC name of 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620637) is 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

What is the SMILES notation for 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The canonical SMILES for 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CCOc1ccc2nc(SCCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)sc2c1.

What is the InChIKey of 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The InChIKey is JXDAFTQUSZYLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S3/c1-2-32-18-6-9-20-21(16-18)35-23(25-20)34-15-3-12-33-17-4-7-19(8-5-17)36(29,30)24(22(27)26-28)10-13-31-14-11-24/h4-9,16,28H,2-3,10-15H2,1H3,(H,26,27).

What are the key properties of 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).