[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C25H19N5O5S — CID 3857294

About [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 3857294) has the molecular formula C25H19N5O5S and a molecular weight of 501.52 g/mol. Its IUPAC name is [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 3857294
• Molecular Formula: C25H19N5O5S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.11
• IUPAC Name: [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2cccc(C=NNC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)c2)cc1
• InChI: InChI=1S/C25H19N5O5S/c1-34-19-12-10-18(11-13-19)24(33)35-20-9-5-6-16(14-20)15-26-28-22(32)21(31)27-25-30-29-23(36-25)17-7-3-2-4-8-17/h2-15H,1H3,(H,28,32)(H,27,30,31)
• InChIKey: PULGYHNIEMIYHX-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 131.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 3857294) is [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(C=NNC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)c2)cc1.

What is the InChIKey of [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is PULGYHNIEMIYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5S/c1-34-19-12-10-18(11-13-19)24(33)35-20-9-5-6-16(14-20)15-26-28-22(32)21(31)27-25-30-29-23(36-25)17-7-3-2-4-8-17/h2-15H,1H3,(H,28,32)(H,27,30,31).

What are the key properties of [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 501.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3857294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).