N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

C27H25N5O4S — CID 3748682

About N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3748682) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3748682
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccccc1OCCOc1ccccc1C=NNC(=O)Cc1nnc(NC(=O)c2ccccc2)s1
• InChI: InChI=1S/C27H25N5O4S/c1-19-9-5-7-13-22(19)35-15-16-36-23-14-8-6-12-21(23)18-28-30-24(33)17-25-31-32-27(37-25)29-26(34)20-10-3-2-4-11-20/h2-14,18H,15-17H2,1H3,(H,30,33)(H,29,32,34)
• InChIKey: BRFCPGBXTAGBCM-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 N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3748682) is N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1OCCOc1ccccc1C=NNC(=O)Cc1nnc(NC(=O)c2ccccc2)s1.

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

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

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

N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-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 N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3748682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).