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

C40H38BrN3O6S2 — CID 23863971

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863971) has the molecular formula C40H38BrN3O6S2 and a molecular weight of 800.80 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863971
• Molecular Formula: C40H38BrN3O6S2
• Molecular Weight: 800.80 g/mol
• Exact Mass: 799.14
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccccc1Sc1ccccc1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C40H38BrN3O6S2/c41-35-18-9-8-17-34(35)37-40(24-27-52(47,48)33-15-5-2-6-16-33,43-38(50-37)29-20-22-31(23-21-29)49-26-11-25-45)39(46)44-42-28-30-12-7-10-19-36(30)51-32-13-3-1-4-14-32/h1-10,12-23,37,42,45H,11,24-28H2,(H,44,46)/t37-,40-/m0/s1
• InChIKey: TZZSVXJRIPMCMG-DFUITMLUSA-N
• XLogP: 7.30
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.80
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23863971) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccccc1Sc1ccccc1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is TZZSVXJRIPMCMG-DFUITMLUSA-N. The full InChI is InChI=1S/C40H38BrN3O6S2/c41-35-18-9-8-17-34(35)37-40(24-27-52(47,48)33-15-5-2-6-16-33,43-38(50-37)29-20-22-31(23-21-29)49-26-11-25-45)39(46)44-42-28-30-12-7-10-19-36(30)51-32-13-3-1-4-14-32/h1-10,12-23,37,42,45H,11,24-28H2,(H,44,46)/t37-,40-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 800.80 g/mol, XLogP of 7.30, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).