(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one

C37H34BrN3O3S — CID 137122178

About (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one (PubChem CID 137122178) has the molecular formula C37H34BrN3O3S and a molecular weight of 680.67 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
• PubChem CID: 137122178
• Molecular Formula: C37H34BrN3O3S
• Molecular Weight: 680.67 g/mol
• Exact Mass: 679.15
• IUPAC Name: (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
• SMILES: CCOc1c(Br)cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1OC
• InChI: InChI=1S/C37H34BrN3O3S/c1-3-44-35-31(38)18-23(19-32(35)43-2)20-33-36(42)40-37(45-33)39-26-21-29-27(24-10-6-4-7-11-24)14-16-41-17-15-28(30(22-26)34(29)41)25-12-8-5-9-13-25/h4-13,18-22,27-28H,3,14-17H2,1-2H3,(H,39,40,42)/b33-20-/t27-,28+
• InChIKey: YUTRWGVADATKHF-NTTWTPJUSA-N
• XLogP: 8.63
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.67
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one (CID 137122178) is (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one is CCOc1c(Br)cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1OC.

What is the InChIKey of (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?

The InChIKey is YUTRWGVADATKHF-NTTWTPJUSA-N. The full InChI is InChI=1S/C37H34BrN3O3S/c1-3-44-35-31(38)18-23(19-32(35)43-2)20-33-36(42)40-37(45-33)39-26-21-29-27(24-10-6-4-7-11-24)14-16-41-17-15-28(30(22-26)34(29)41)25-12-8-5-9-13-25/h4-13,18-22,27-28H,3,14-17H2,1-2H3,(H,39,40,42)/b33-20-/t27-,28+.

What are the key properties of (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?

(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one has a molecular weight of 680.67 g/mol, XLogP of 8.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137122178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).