3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C25H20BrN3OS2 — CID 3740490

About 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3740490) has the molecular formula C25H20BrN3OS2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3740490
• Molecular Formula: C25H20BrN3OS2
• Molecular Weight: 522.49 g/mol
• Exact Mass: 521.02
• IUPAC Name: 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3ccc(Br)cc3)N(Cc3ccccc3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C25H20BrN3OS2/c1-2-28-20-10-6-7-11-21(20)31-24(28)22-23(30)29(16-17-8-4-3-5-9-17)25(32-22)27-19-14-12-18(26)13-15-19/h3-15H,2,16H2,1H3/b24-22?,27-25-
• InChIKey: HDPICFWWDHTDMX-HDUMSHITSA-N
• XLogP: 7.01
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3740490) is 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3ccc(Br)cc3)N(Cc3ccccc3)C2=O)Sc2ccccc21.

What is the InChIKey of 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is HDPICFWWDHTDMX-HDUMSHITSA-N. The full InChI is InChI=1S/C25H20BrN3OS2/c1-2-28-20-10-6-7-11-21(20)31-24(28)22-23(30)29(16-17-8-4-3-5-9-17)25(32-22)27-19-14-12-18(26)13-15-19/h3-15H,2,16H2,1H3/b24-22?,27-25-.

What are the key properties of 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 522.49 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3740490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).