N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C28H26FN5O4S — CID 6000189

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

N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 6000189) has the molecular formula C28H26FN5O4S and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• PubChem CID: 6000189
• Molecular Formula: C28H26FN5O4S
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.17
• IUPAC Name: N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• SMILES: CCOc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3ccccc3C)s2)ccc1OCc1ccccc1F
• InChI: InChI=1S/C28H26FN5O4S/c1-3-37-24-14-19(12-13-23(24)38-17-20-9-5-7-11-22(20)29)16-30-32-25(35)15-26-33-34-28(39-26)31-27(36)21-10-6-4-8-18(21)2/h4-14,16H,3,15,17H2,1-2H3,(H,32,35)(H,31,34,36)/b30-16-
• InChIKey: ZICZOKGGAJSMNE-UHBFCERESA-N
• XLogP: 4.91
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.91
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-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The IUPAC name of N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 6000189) is N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

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

The canonical SMILES for N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is CCOc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3ccccc3C)s2)ccc1OCc1ccccc1F.

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

The InChIKey is ZICZOKGGAJSMNE-UHBFCERESA-N. The full InChI is InChI=1S/C28H26FN5O4S/c1-3-37-24-14-19(12-13-23(24)38-17-20-9-5-7-11-22(20)29)16-30-32-25(35)15-26-33-34-28(39-26)31-27(36)21-10-6-4-8-18(21)2/h4-14,16H,3,15,17H2,1-2H3,(H,32,35)(H,31,34,36)/b30-16-.

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

N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 547.61 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2Z)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 6000189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).