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

C35H36BrN3O7S — CID 23806974

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806974) has the molecular formula C35H36BrN3O7S and a molecular weight of 722.66 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)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'-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806974
• Molecular Formula: C35H36BrN3O7S
• Molecular Weight: 722.66 g/mol
• Exact Mass: 721.15
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1ccc(CNNC(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2Br)cc1
• InChI: InChI=1S/C35H36BrN3O7S/c1-44-27-16-12-25(13-17-27)24-37-39-34(41)35(20-23-47(42,43)29-8-3-2-4-9-29)32(30-10-5-6-11-31(30)36)46-33(38-35)26-14-18-28(19-15-26)45-22-7-21-40/h2-6,8-19,32,37,40H,7,20-24H2,1H3,(H,39,41)/t32-,35-/m0/s1
• InChIKey: HGZTXOHJAQLEKM-SHUZPENHSA-N
• XLogP: 5.16
• TPSA: 135.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.66
LogP ≤ 5	5.16
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'-[(4-methoxyphenyl)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'-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23806974) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)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'-[(4-methoxyphenyl)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'-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide is COc1ccc(CNNC(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2Br)cc1.

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

The InChIKey is HGZTXOHJAQLEKM-SHUZPENHSA-N. The full InChI is InChI=1S/C35H36BrN3O7S/c1-44-27-16-12-25(13-17-27)24-37-39-34(41)35(20-23-47(42,43)29-8-3-2-4-9-29)32(30-10-5-6-11-31(30)36)46-33(38-35)26-14-18-28(19-15-26)45-22-7-21-40/h2-6,8-19,32,37,40H,7,20-24H2,1H3,(H,39,41)/t32-,35-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 722.66 g/mol, XLogP of 5.16, 15 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'-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).