(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C26H22Br2N2O3S — CID 126247447

About (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126247447) has the molecular formula C26H22Br2N2O3S and a molecular weight of 602.35 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126247447
• Molecular Formula: C26H22Br2N2O3S
• Molecular Weight: 602.35 g/mol
• Exact Mass: 599.97
• IUPAC Name: (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C26H22Br2N2O3S/c1-3-30-25(31)23(34-26(30)29-19-9-11-20(32-2)12-10-19)15-18-13-21(27)24(22(28)14-18)33-16-17-7-5-4-6-8-17/h4-15H,3,16H2,1-2H3/b23-15+,29-26-
• InChIKey: JWORBZKJCGGZDV-IQUJYTIYSA-N
• XLogP: 7.42
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.35
LogP ≤ 5	7.42
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 (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126247447) is (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is JWORBZKJCGGZDV-IQUJYTIYSA-N. The full InChI is InChI=1S/C26H22Br2N2O3S/c1-3-30-25(31)23(34-26(30)29-19-9-11-20(32-2)12-10-19)15-18-13-21(27)24(22(28)14-18)33-16-17-7-5-4-6-8-17/h4-15H,3,16H2,1-2H3/b23-15+,29-26-.

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

(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 602.35 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126247447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).