methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C36H31N3O3S — CID 137044778

About methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 137044778) has the molecular formula C36H31N3O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 137044778
• Molecular Formula: C36H31N3O3S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.21
• IUPAC Name: methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C36H31N3O3S/c1-42-35(41)26-14-12-23(13-15-26)20-32-34(40)38-36(43-32)37-27-21-30-28(24-8-4-2-5-9-24)16-18-39-19-17-29(31(22-27)33(30)39)25-10-6-3-7-11-25/h2-15,20-22,28-29H,16-19H2,1H3,(H,37,38,40)/b32-20-/t28-,29-/m1/s1
• InChIKey: KWCPPFKXJNEDRK-JKLNDGLDSA-N
• XLogP: 7.24
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	7.24
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 methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 137044778) is methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1.

What is the InChIKey of methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is KWCPPFKXJNEDRK-JKLNDGLDSA-N. The full InChI is InChI=1S/C36H31N3O3S/c1-42-35(41)26-14-12-23(13-15-26)20-32-34(40)38-36(43-32)37-27-21-30-28(24-8-4-2-5-9-24)16-18-39-19-17-29(31(22-27)33(30)39)25-10-6-3-7-11-25/h2-15,20-22,28-29H,16-19H2,1H3,(H,37,38,40)/b32-20-/t28-,29-/m1/s1.

What are the key properties of methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 585.73 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 137044778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).