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

C35H30IN3O3S — CID 137107797

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-[(4-hydroxy-3-iodo-5-methoxyphenyl)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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137107797) has the molecular formula C35H30IN3O3S and a molecular weight of 699.61 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-[(4-hydroxy-3-iodo-5-methoxyphenyl)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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137107797
• Molecular Formula: C35H30IN3O3S
• Molecular Weight: 699.61 g/mol
• Exact Mass: 699.11
• 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-[(4-hydroxy-3-iodo-5-methoxyphenyl)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)c1O
• InChI: InChI=1S/C35H30IN3O3S/c1-42-30-17-21(16-29(36)33(30)40)18-31-34(41)38-35(43-31)37-24-19-27-25(22-8-4-2-5-9-22)12-14-39-15-13-26(28(20-24)32(27)39)23-10-6-3-7-11-23/h2-11,16-20,25-26,40H,12-15H2,1H3,(H,37,38,41)/b31-18-/t25-,26-/m0/s1
• InChIKey: GJQUDFIQQOZODA-AJEJVPQOSA-N
• XLogP: 7.77
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.61
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
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-[(4-hydroxy-3-iodo-5-methoxyphenyl)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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137107797) 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-[(4-hydroxy-3-iodo-5-methoxyphenyl)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-[(4-hydroxy-3-iodo-5-methoxyphenyl)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-[(4-hydroxy-3-iodo-5-methoxyphenyl)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)c1O.

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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GJQUDFIQQOZODA-AJEJVPQOSA-N. The full InChI is InChI=1S/C35H30IN3O3S/c1-42-30-17-21(16-29(36)33(30)40)18-31-34(41)38-35(43-31)37-24-19-27-25(22-8-4-2-5-9-22)12-14-39-15-13-26(28(20-24)32(27)39)23-10-6-3-7-11-23/h2-11,16-20,25-26,40H,12-15H2,1H3,(H,37,38,41)/b31-18-/t25-,26-/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-[(4-hydroxy-3-iodo-5-methoxyphenyl)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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 699.61 g/mol, XLogP of 7.77, 5 rotatable bonds, 2 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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).