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

C36H36BrN3O6S — CID 23919909

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919909) has the molecular formula C36H36BrN3O6S and a molecular weight of 718.67 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919909
• Molecular Formula: C36H36BrN3O6S
• Molecular Weight: 718.67 g/mol
• Exact Mass: 717.15
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNC1Cc2ccccc2C1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C36H36BrN3O6S/c37-29-15-11-25(12-16-29)33-36(19-22-47(43,44)32-9-2-1-3-10-32,35(42)40-39-30-23-27-7-4-5-8-28(27)24-30)38-34(46-33)26-13-17-31(18-14-26)45-21-6-20-41/h1-5,7-18,30,33,39,41H,6,19-24H2,(H,40,42)/t33-,36-/m0/s1
• InChIKey: YJZKUOTWRFHMED-JUKUECOXSA-N
• XLogP: 5.12
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919909) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNC1Cc2ccccc2C1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is YJZKUOTWRFHMED-JUKUECOXSA-N. The full InChI is InChI=1S/C36H36BrN3O6S/c37-29-15-11-25(12-16-29)33-36(19-22-47(43,44)32-9-2-1-3-10-32,35(42)40-39-30-23-27-7-4-5-8-28(27)24-30)38-34(46-33)26-13-17-31(18-14-26)45-21-6-20-41/h1-5,7-18,30,33,39,41H,6,19-24H2,(H,40,42)/t33-,36-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 718.67 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).