(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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

C38H34BrN3O3S — CID 137121979

About (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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-5-methoxy-4-prop-2-enoxyphenyl)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 137121979) has the molecular formula C38H34BrN3O3S and a molecular weight of 692.68 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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-5-methoxy-4-prop-2-enoxyphenyl)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: 137121979
• Molecular Formula: C38H34BrN3O3S
• Molecular Weight: 692.68 g/mol
• Exact Mass: 691.15
• IUPAC Name: (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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: C=CCOc1c(Br)cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1OC
• InChI: InChI=1S/C38H34BrN3O3S/c1-3-18-45-36-32(39)19-24(20-33(36)44-2)21-34-37(43)41-38(46-34)40-27-22-30-28(25-10-6-4-7-11-25)14-16-42-17-15-29(31(23-27)35(30)42)26-12-8-5-9-13-26/h3-13,19-23,28-29H,1,14-18H2,2H3,(H,40,41,43)/b34-21-/t28-,29+
• InChIKey: UGKNWQNZCHTCNY-ZMDLKHIMSA-N
• XLogP: 8.79
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.68
LogP ≤ 5	8.79
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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-5-methoxy-4-prop-2-enoxyphenyl)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 137121979) is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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-5-methoxy-4-prop-2-enoxyphenyl)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-5-methoxy-4-prop-2-enoxyphenyl)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 C=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-5-methoxy-4-prop-2-enoxyphenyl)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 UGKNWQNZCHTCNY-ZMDLKHIMSA-N. The full InChI is InChI=1S/C38H34BrN3O3S/c1-3-18-45-36-32(39)19-24(20-33(36)44-2)21-34-37(43)41-38(46-34)40-27-22-30-28(25-10-6-4-7-11-25)14-16-42-17-15-29(31(23-27)35(30)42)26-12-8-5-9-13-26/h3-13,19-23,28-29H,1,14-18H2,2H3,(H,40,41,43)/b34-21-/t28-,29+.

What are the key properties of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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-5-methoxy-4-prop-2-enoxyphenyl)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 692.68 g/mol, XLogP of 8.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 137121979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).