(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C35H35BrN6O6S — CID 23863373

About (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863373) has the molecular formula C35H35BrN6O6S and a molecular weight of 747.67 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863373
• Molecular Formula: C35H35BrN6O6S
• Molecular Weight: 747.67 g/mol
• Exact Mass: 746.15
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NNCCc1ccc(Br)cc1
• InChI: InChI=1S/C35H35BrN6O6S/c36-27-15-11-25(12-16-27)19-21-38-41-34(44)35(20-24-49(45,46)29-7-2-1-3-8-29)32(30-9-4-5-10-31(30)40-42-37)48-33(39-35)26-13-17-28(18-14-26)47-23-6-22-43/h1-5,7-18,32,38,43H,6,19-24H2,(H,41,44)/t32-,35-/m0/s1
• InChIKey: NXKHLWPLNOYUGH-SHUZPENHSA-N
• XLogP: 6.14
• TPSA: 175.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.67
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23863373) is (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NNCCc1ccc(Br)cc1.

What is the InChIKey of (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is NXKHLWPLNOYUGH-SHUZPENHSA-N. The full InChI is InChI=1S/C35H35BrN6O6S/c36-27-15-11-25(12-16-27)19-21-38-41-34(44)35(20-24-49(45,46)29-7-2-1-3-8-29)32(30-9-4-5-10-31(30)40-42-37)48-33(39-35)26-13-17-28(18-14-26)47-23-6-22-43/h1-5,7-18,32,38,43H,6,19-24H2,(H,41,44)/t32-,35-/m0/s1.

What are the key properties of (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 747.67 g/mol, XLogP of 6.14, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).