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

C25H22BrN7OS — CID 57009592

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

3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide (PubChem CID 57009592) has the molecular formula C25H22BrN7OS and a molecular weight of 548.47 g/mol. Its IUPAC name is 3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide
• PubChem CID: 57009592
• Molecular Formula: C25H22BrN7OS
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.08
• IUPAC Name: 3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide
• SMILES: CCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)c2cccc(Br)c2)S1
• InChI: InChI=1S/C25H22BrN7OS/c1-2-22-30-33(25(35-22)27-24(34)18-6-5-7-19(26)14-18)15-16-10-12-17(13-11-16)20-8-3-4-9-21(20)23-28-31-32-29-23/h3-14,22,30H,2,15H2,1H3,(H,28,29,31,32)/b27-25-
• InChIKey: XWOMYQHZDRTLJI-RFBIWTDZSA-N
• XLogP: 5.28
• TPSA: 99.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide (CID 57009592) is 3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide.

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

The canonical SMILES for 3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide is CCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)c2cccc(Br)c2)S1.

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

The InChIKey is XWOMYQHZDRTLJI-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H22BrN7OS/c1-2-22-30-33(25(35-22)27-24(34)18-6-5-7-19(26)14-18)15-16-10-12-17(13-11-16)20-8-3-4-9-21(20)23-28-31-32-29-23/h3-14,22,30H,2,15H2,1H3,(H,28,29,31,32)/b27-25-.

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

3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide has a molecular weight of 548.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 57009592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).