(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C26H20BrIN2O4S — CID 137020186

About (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137020186) has the molecular formula C26H20BrIN2O4S and a molecular weight of 663.33 g/mol. Its IUPAC name is (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137020186
• Molecular Formula: C26H20BrIN2O4S
• Molecular Weight: 663.33 g/mol
• Exact Mass: 661.94
• IUPAC Name: (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OCc4ccc5c(c4)OCO5)c(I)c3)S2)cc1
• InChI: InChI=1S/C26H20BrIN2O4S/c1-2-15-3-6-18(7-4-15)29-26-30-25(31)23(35-26)12-17-9-19(27)24(20(28)10-17)32-13-16-5-8-21-22(11-16)34-14-33-21/h3-12H,2,13-14H2,1H3,(H,29,30,31)/b23-12-
• InChIKey: SYNWQZHFWSEWHA-FMCGGJTJSA-N
• XLogP: 6.82
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.33
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137020186) is (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OCc4ccc5c(c4)OCO5)c(I)c3)S2)cc1.

What is the InChIKey of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is SYNWQZHFWSEWHA-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H20BrIN2O4S/c1-2-15-3-6-18(7-4-15)29-26-30-25(31)23(35-26)12-17-9-19(27)24(20(28)10-17)32-13-16-5-8-21-22(11-16)34-14-33-21/h3-12H,2,13-14H2,1H3,(H,29,30,31)/b23-12-.

What are the key properties of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 663.33 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).