methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate

C28H22N4O5S — CID 56729321

About methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate

methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 56729321) has the molecular formula C28H22N4O5S and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate
• PubChem CID: 56729321
• Molecular Formula: C28H22N4O5S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.13
• IUPAC Name: methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1nc(-c2ccccc2)oc1NNC(=O)c1nc(-c2ccccc2)oc1Sc1ccc(C)cc1
• InChI: InChI=1S/C28H22N4O5S/c1-17-13-15-20(16-14-17)38-28-21(29-25(37-28)19-11-7-4-8-12-19)23(33)31-32-26-22(27(34)35-2)30-24(36-26)18-9-5-3-6-10-18/h3-16,32H,1-2H3,(H,31,33)
• InChIKey: WTNULLSGXSDWNK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate (CID 56729321) is methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate is COC(=O)c1nc(-c2ccccc2)oc1NNC(=O)c1nc(-c2ccccc2)oc1Sc1ccc(C)cc1.

What is the InChIKey of methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate?

The InChIKey is WTNULLSGXSDWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5S/c1-17-13-15-20(16-14-17)38-28-21(29-25(37-28)19-11-7-4-8-12-19)23(33)31-32-26-22(27(34)35-2)30-24(36-26)18-9-5-3-6-10-18/h3-16,32H,1-2H3,(H,31,33).

What are the key properties of methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate?

methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 526.57 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[5-(4-methylphenyl)sulfanyl-2-phenyl-1,3-oxazole-4-carbonyl]hydrazinyl]-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 56729321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).