(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-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C35H31N3O3S — CID 137122101

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-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-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137122101) has the molecular formula C35H31N3O3S and a molecular weight of 573.72 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-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-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137122101
• Molecular Formula: C35H31N3O3S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.21
• 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-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)ccc1O
• InChI: InChI=1S/C35H31N3O3S/c1-41-31-18-22(12-13-30(31)39)19-32-34(40)37-35(42-32)36-25-20-28-26(23-8-4-2-5-9-23)14-16-38-17-15-27(29(21-25)33(28)38)24-10-6-3-7-11-24/h2-13,18-21,26-27,39H,14-17H2,1H3,(H,36,37,40)/b32-19-/t26-,27-/m0/s1
• InChIKey: CZEBCZWWLUNINN-DQVYSVBZSA-N
• XLogP: 7.17
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	7.17
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': '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-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-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137122101) 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-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-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-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)ccc1O.

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-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is CZEBCZWWLUNINN-DQVYSVBZSA-N. The full InChI is InChI=1S/C35H31N3O3S/c1-41-31-18-22(12-13-30(31)39)19-32-34(40)37-35(42-32)36-25-20-28-26(23-8-4-2-5-9-23)14-16-38-17-15-27(29(21-25)33(28)38)24-10-6-3-7-11-24/h2-13,18-21,26-27,39H,14-17H2,1H3,(H,36,37,40)/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-[(4-hydroxy-3-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-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 573.72 g/mol, XLogP of 7.17, 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-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137122101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).