(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H20BrClN2O3S — CID 137074402

About (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137074402) has the molecular formula C25H20BrClN2O3S and a molecular weight of 543.87 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137074402
• Molecular Formula: C25H20BrClN2O3S
• Molecular Weight: 543.87 g/mol
• Exact Mass: 542.01
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C25H20BrClN2O3S/c1-15-6-8-19(9-7-15)28-25-29-24(30)22(33-25)13-17-11-20(26)23(21(12-17)31-2)32-14-16-4-3-5-18(27)10-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-13-
• InChIKey: JNWPTWRBGAAPFC-XKZIYDEJSA-N
• XLogP: 6.89
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.87
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137074402) is (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OCc1cccc(Cl)c1.

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

The InChIKey is JNWPTWRBGAAPFC-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H20BrClN2O3S/c1-15-6-8-19(9-7-15)28-25-29-24(30)22(33-25)13-17-11-20(26)23(21(12-17)31-2)32-14-16-4-3-5-18(27)10-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-13-.

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

(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 543.87 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137074402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).