5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine

C23H28N6S — CID 57000351

About 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine

5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine (PubChem CID 57000351) has the molecular formula C23H28N6S and a molecular weight of 420.59 g/mol. Its IUPAC name is 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine.

Molecular Properties

• Compound Name: 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine
• PubChem CID: 57000351
• Molecular Formula: C23H28N6S
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.21
• IUPAC Name: 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine
• SMILES: CCCCC/N=C1\SC(C)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C23H28N6S/c1-3-4-7-14-24-23-29(15-17(2)30-23)16-18-10-12-19(13-11-18)20-8-5-6-9-21(20)22-25-27-28-26-22/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,25,26,27,28)/b24-23-
• InChIKey: MHEHMJOUGSPTAB-VHXPQNKSSA-N
• XLogP: 5.02
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine?

The IUPAC name of 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine (CID 57000351) is 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine.

What is the SMILES notation for 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine?

The canonical SMILES for 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine is CCCCC/N=C1\SC(C)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine?

The InChIKey is MHEHMJOUGSPTAB-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N6S/c1-3-4-7-14-24-23-29(15-17(2)30-23)16-18-10-12-19(13-11-18)20-8-5-6-9-21(20)22-25-27-28-26-22/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,25,26,27,28)/b24-23-.

What are the key properties of 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine?

5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine has a molecular weight of 420.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 57000351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).