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

C36H32IN3O3S — CID 137122280

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

(5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137122280) has the molecular formula C36H32IN3O3S and a molecular weight of 713.64 g/mol. Its IUPAC name is (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137122280
• Molecular Formula: C36H32IN3O3S
• Molecular Weight: 713.64 g/mol
• Exact Mass: 713.12
• IUPAC Name: (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@H]4c3ccccc3)NC2=O)cc(I)c1OC
• InChI: InChI=1S/C36H32IN3O3S/c1-42-31-18-22(17-30(37)34(31)43-2)19-32-35(41)39-36(44-32)38-25-20-28-26(23-9-5-3-6-10-23)13-15-40-16-14-27(29(21-25)33(28)40)24-11-7-4-8-12-24/h3-12,17-21,26-27H,13-16H2,1-2H3,(H,38,39,41)/b32-19-/t26-,27-/m0/s1
• InChIKey: VBNPLTDKFKHKII-DQVYSVBZSA-N
• XLogP: 8.08
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.64
LogP ≤ 5	8.08
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137122280) is (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@H]4c3ccccc3)NC2=O)cc(I)c1OC.

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

The InChIKey is VBNPLTDKFKHKII-DQVYSVBZSA-N. The full InChI is InChI=1S/C36H32IN3O3S/c1-42-31-18-22(17-30(37)34(31)43-2)19-32-35(41)39-36(44-32)38-25-20-28-26(23-9-5-3-6-10-23)13-15-40-16-14-27(29(21-25)33(28)40)24-11-7-4-8-12-24/h3-12,17-21,26-27H,13-16H2,1-2H3,(H,38,39,41)/b32-19-/t26-,27-/m0/s1.

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

(5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 713.64 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137122280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).