N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C28H27N5O4S — CID 3822181

About N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 3822181) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• PubChem CID: 3822181
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• SMILES: CCOc1cc(C=NNC(=O)Cc2nnc(NC(=O)c3ccccc3C)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H27N5O4S/c1-3-36-24-15-21(13-14-23(24)37-18-20-10-5-4-6-11-20)17-29-31-25(34)16-26-32-33-28(38-26)30-27(35)22-12-8-7-9-19(22)2/h4-15,17H,3,16,18H2,1-2H3,(H,31,34)(H,30,33,35)
• InChIKey: OXOZIZLUQWRIIX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The IUPAC name of N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 3822181) is N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is CCOc1cc(C=NNC(=O)Cc2nnc(NC(=O)c3ccccc3C)s2)ccc1OCc1ccccc1.

What is the InChIKey of N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The InChIKey is OXOZIZLUQWRIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-3-36-24-15-21(13-14-23(24)37-18-20-10-5-4-6-11-20)17-29-31-25(34)16-26-32-33-28(38-26)30-27(35)22-12-8-7-9-19(22)2/h4-15,17H,3,16,18H2,1-2H3,(H,31,34)(H,30,33,35).

What are the key properties of N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 529.62 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 3822181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).