(5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C32H25Br2ClN2O4S — CID 137070857

About (5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137070857) has the molecular formula C32H25Br2ClN2O4S and a molecular weight of 728.89 g/mol. Its IUPAC name is (5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137070857
• Molecular Formula: C32H25Br2ClN2O4S
• Molecular Weight: 728.89 g/mol
• Exact Mass: 725.96
• IUPAC Name: (5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(COc2c(Br)cc(/C=C3/S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2Br)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H25Br2ClN2O4S/c1-2-39-28-16-21(8-13-27(28)40-18-20-6-4-3-5-7-20)19-41-30-25(33)14-22(15-26(30)34)17-29-31(38)37-32(42-29)36-24-11-9-23(35)10-12-24/h3-17H,2,18-19H2,1H3,(H,36,37,38)/b29-17+
• InChIKey: GKWRHPBNSYTVTJ-STBIYBPSSA-N
• XLogP: 9.31
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137070857) is (5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(COc2c(Br)cc(/C=C3/S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2Br)ccc1OCc1ccccc1.

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

The InChIKey is GKWRHPBNSYTVTJ-STBIYBPSSA-N. The full InChI is InChI=1S/C32H25Br2ClN2O4S/c1-2-39-28-16-21(8-13-27(28)40-18-20-6-4-3-5-7-20)19-41-30-25(33)14-22(15-26(30)34)17-29-31(38)37-32(42-29)36-24-11-9-23(35)10-12-24/h3-17H,2,18-19H2,1H3,(H,36,37,38)/b29-17+.

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

(5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 728.89 g/mol, XLogP of 9.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137070857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).