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

C23H29N7S2 — CID 57265404

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

5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine (PubChem CID 57265404) has the molecular formula C23H29N7S2 and a molecular weight of 467.67 g/mol. Its IUPAC name is 5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine.

Molecular Properties

• Compound Name: 5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine
• PubChem CID: 57265404
• Molecular Formula: C23H29N7S2
• Molecular Weight: 467.67 g/mol
• Exact Mass: 467.19
• IUPAC Name: 5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine
• SMILES: CCCCC/N=C1\SC(SCC)NN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C23H29N7S2/c1-3-5-8-15-24-22-30(27-23(32-22)31-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)21-25-28-29-26-21/h6-7,9-14,23,27H,3-5,8,15-16H2,1-2H3,(H,25,26,28,29)/b24-22-
• InChIKey: IVCPAOREHAVIJJ-GYHWCHFESA-N
• XLogP: 5.17
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine (CID 57265404) is 5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine.

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

The canonical SMILES for 5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine is CCCCC/N=C1\SC(SCC)NN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is IVCPAOREHAVIJJ-GYHWCHFESA-N. The full InChI is InChI=1S/C23H29N7S2/c1-3-5-8-15-24-22-30(27-23(32-22)31-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)21-25-28-29-26-21/h6-7,9-14,23,27H,3-5,8,15-16H2,1-2H3,(H,25,26,28,29)/b24-22-.

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

5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine has a molecular weight of 467.67 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine is sourced from PubChem (CID 57265404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).