N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide

C21H23N7O2S — CID 57178293

About N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide (PubChem CID 57178293) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide
• PubChem CID: 57178293
• Molecular Formula: C21H23N7O2S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.16
• IUPAC Name: N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide
• SMILES: CCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)COC)S1
• InChI: InChI=1S/C21H23N7O2S/c1-3-19-25-28(21(31-19)22-18(29)13-30-2)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20-23-26-27-24-20/h4-11,19,25H,3,12-13H2,1-2H3,(H,23,24,26,27)/b22-21-
• InChIKey: WSBRHTBVVIFBNM-DQRAZIAOSA-N
• XLogP: 2.85
• TPSA: 108.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide?

The IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide (CID 57178293) is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide.

What is the SMILES notation for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide?

The canonical SMILES for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide is CCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)COC)S1.

What is the InChIKey of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide?

The InChIKey is WSBRHTBVVIFBNM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-3-19-25-28(21(31-19)22-18(29)13-30-2)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20-23-26-27-24-20/h4-11,19,25H,3,12-13H2,1-2H3,(H,23,24,26,27)/b22-21-.

What are the key properties of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide?

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide has a molecular weight of 437.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide is sourced from PubChem (CID 57178293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).