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

C24H18Br2N2O2S — CID 137131347

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

(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137131347) has the molecular formula C24H18Br2N2O2S and a molecular weight of 558.30 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137131347
• Molecular Formula: C24H18Br2N2O2S
• Molecular Weight: 558.30 g/mol
• Exact Mass: 555.95
• IUPAC Name: (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4Br)cc3)S2)c1
• InChI: InChI=1S/C24H18Br2N2O2S/c1-15-3-2-4-19(11-15)27-24-28-23(29)22(31-24)12-16-5-9-20(10-6-16)30-14-17-7-8-18(25)13-21(17)26/h2-13H,14H2,1H3,(H,27,28,29)/b22-12-
• InChIKey: LKQPSJFBISNUGO-UUYOSTAYSA-N
• XLogP: 6.99
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.30
LogP ≤ 5	6.99
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-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137131347) is (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4Br)cc3)S2)c1.

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

The InChIKey is LKQPSJFBISNUGO-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H18Br2N2O2S/c1-15-3-2-4-19(11-15)27-24-28-23(29)22(31-24)12-16-5-9-20(10-6-16)30-14-17-7-8-18(25)13-21(17)26/h2-13H,14H2,1H3,(H,27,28,29)/b22-12-.

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

(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 558.30 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137131347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).