2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

C20H19BrFN5O3S — CID 6865649

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 6865649) has the molecular formula C20H19BrFN5O3S and a molecular weight of 508.37 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 6865649
• Molecular Formula: C20H19BrFN5O3S
• Molecular Weight: 508.37 g/mol
• Exact Mass: 507.04
• IUPAC Name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N/NC(=O)Cc2nnc(N)s2)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C20H19BrFN5O3S/c1-2-29-16-8-12(10-24-25-17(28)9-18-26-27-20(23)31-18)7-14(21)19(16)30-11-13-5-3-4-6-15(13)22/h3-8,10H,2,9,11H2,1H3,(H2,23,27)(H,25,28)/b24-10+
• InChIKey: LPENSGUKCYASPR-YSURURNPSA-N
• XLogP: 3.69
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	3.69
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 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 6865649) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)Cc2nnc(N)s2)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is LPENSGUKCYASPR-YSURURNPSA-N. The full InChI is InChI=1S/C20H19BrFN5O3S/c1-2-29-16-8-12(10-24-25-17(28)9-18-26-27-20(23)31-18)7-14(21)19(16)30-11-13-5-3-4-6-15(13)22/h3-8,10H,2,9,11H2,1H3,(H2,23,27)(H,25,28)/b24-10+.

What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 508.37 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6865649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).