2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

C27H25N5O4S — CID 3839045

About 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3839045) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3839045
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccccc1C(=O)Nc1nnc(CC(=O)NN=Cc2ccc(OCCOc3ccccc3)cc2)s1
• InChI: InChI=1S/C27H25N5O4S/c1-19-7-5-6-10-23(19)26(34)29-27-32-31-25(37-27)17-24(33)30-28-18-20-11-13-22(14-12-20)36-16-15-35-21-8-3-2-4-9-21/h2-14,18H,15-17H2,1H3,(H,30,33)(H,29,32,34)
• InChIKey: GDRUAMRKSCBRFH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3839045) is 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1C(=O)Nc1nnc(CC(=O)NN=Cc2ccc(OCCOc3ccccc3)cc2)s1.

What is the InChIKey of 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is GDRUAMRKSCBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-19-7-5-6-10-23(19)26(34)29-27-32-31-25(37-27)17-24(33)30-28-18-20-11-13-22(14-12-20)36-16-15-35-21-8-3-2-4-9-21/h2-14,18H,15-17H2,1H3,(H,30,33)(H,29,32,34).

What are the key properties of 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 515.60 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3839045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).