(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

C25H21BrN2O2S — CID 135592707

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135592707) has the molecular formula C25H21BrN2O2S and a molecular weight of 493.43 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135592707
• Molecular Formula: C25H21BrN2O2S
• Molecular Weight: 493.43 g/mol
• Exact Mass: 492.05
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)S2)c1
• InChI: InChI=1S/C25H21BrN2O2S/c1-16-11-17(2)13-21(12-16)27-25-28-24(29)23(31-25)14-18-5-9-22(10-6-18)30-15-19-3-7-20(26)8-4-19/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14-
• InChIKey: XVGGJJFMJXSLGM-UCQKPKSFSA-N
• XLogP: 6.54
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135592707) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)S2)c1.

What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is XVGGJJFMJXSLGM-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H21BrN2O2S/c1-16-11-17(2)13-21(12-16)27-25-28-24(29)23(31-25)14-18-5-9-22(10-6-18)30-15-19-3-7-20(26)8-4-19/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14-.

What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 493.43 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135592707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).