ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate

C32H32N6O3S — CID 139663833

About ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 139663833) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 139663833
• Molecular Formula: C32H32N6O3S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.23
• IUPAC Name: ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate
• SMILES: CCCCCc1s/c(=N\C(=O)c2ccccc2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OCC
• InChI: InChI=1S/C32H32N6O3S/c1-3-5-7-16-27-28(31(40)41-4-2)38(32(42-27)33-30(39)24-12-8-6-9-13-24)21-22-17-19-23(20-18-22)25-14-10-11-15-26(25)29-34-36-37-35-29/h6,8-15,17-20H,3-5,7,16,21H2,1-2H3,(H,34,35,36,37)/b33-32-
• InChIKey: AVLRQWUXHFFADG-KARKAFJISA-N
• XLogP: 6.10
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 139663833) is ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate is CCCCCc1s/c(=N\C(=O)c2ccccc2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OCC.

What is the InChIKey of ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate?

The InChIKey is AVLRQWUXHFFADG-KARKAFJISA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-3-5-7-16-27-28(31(40)41-4-2)38(32(42-27)33-30(39)24-12-8-6-9-13-24)21-22-17-19-23(20-18-22)25-14-10-11-15-26(25)29-34-36-37-35-29/h6,8-15,17-20H,3-5,7,16,21H2,1-2H3,(H,34,35,36,37)/b33-32-.

What are the key properties of ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate?

ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139663833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).