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

C25H20Br2N2O3S — CID 137140305

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

(5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137140305) has the molecular formula C25H20Br2N2O3S and a molecular weight of 588.32 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137140305
• Molecular Formula: C25H20Br2N2O3S
• Molecular Weight: 588.32 g/mol
• Exact Mass: 585.96
• IUPAC Name: (5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C)cc1/N=C1\NC(=O)/C(=C/c2cc(Br)cc(Br)c2OCc2ccccc2)S1
• InChI: InChI=1S/C25H20Br2N2O3S/c1-15-8-9-21(31-2)20(10-15)28-25-29-24(30)22(33-25)12-17-11-18(26)13-19(27)23(17)32-14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-12-
• InChIKey: GQPUTOUTZLSKAT-UUYOSTAYSA-N
• XLogP: 7.00
• 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	588.32
LogP ≤ 5	7.00
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-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137140305) is (5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(C)cc1/N=C1\NC(=O)/C(=C/c2cc(Br)cc(Br)c2OCc2ccccc2)S1.

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

The InChIKey is GQPUTOUTZLSKAT-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H20Br2N2O3S/c1-15-8-9-21(31-2)20(10-15)28-25-29-24(30)22(33-25)12-17-11-18(26)13-19(27)23(17)32-14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-12-.

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

(5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 588.32 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137140305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).