5-[(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]-2-methoxybenzoic acid

C36H31N3O4S — CID 137107360

About 5-[(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]-2-methoxybenzoic acid

5-[(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]-2-methoxybenzoic acid (PubChem CID 137107360) has the molecular formula C36H31N3O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 5-[(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]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 5-[(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]-2-methoxybenzoic acid
• PubChem CID: 137107360
• Molecular Formula: C36H31N3O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.20
• IUPAC Name: 5-[(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]-2-methoxybenzoic acid
• SMILES: COc1ccc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1C(=O)O
• InChI: InChI=1S/C36H31N3O4S/c1-43-31-13-12-22(18-30(31)35(41)42)19-32-34(40)38-36(44-32)37-25-20-28-26(23-8-4-2-5-9-23)14-16-39-17-15-27(29(21-25)33(28)39)24-10-6-3-7-11-24/h2-13,18-21,26-27H,14-17H2,1H3,(H,41,42)(H,37,38,40)/b32-19-/t26-,27-/m1/s1
• InChIKey: ZOFIRSLEEFGWAD-NQVAYNGISA-N
• XLogP: 7.16
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	7.16
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 5-[(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]-2-methoxybenzoic acid?

The IUPAC name of 5-[(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]-2-methoxybenzoic acid (CID 137107360) is 5-[(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]-2-methoxybenzoic acid.

What is the SMILES notation for 5-[(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]-2-methoxybenzoic acid?

The canonical SMILES for 5-[(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]-2-methoxybenzoic acid is COc1ccc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1C(=O)O.

What is the InChIKey of 5-[(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]-2-methoxybenzoic acid?

The InChIKey is ZOFIRSLEEFGWAD-NQVAYNGISA-N. The full InChI is InChI=1S/C36H31N3O4S/c1-43-31-13-12-22(18-30(31)35(41)42)19-32-34(40)38-36(44-32)37-25-20-28-26(23-8-4-2-5-9-23)14-16-39-17-15-27(29(21-25)33(28)39)24-10-6-3-7-11-24/h2-13,18-21,26-27H,14-17H2,1H3,(H,41,42)(H,37,38,40)/b32-19-/t26-,27-/m1/s1.

What are the key properties of 5-[(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]-2-methoxybenzoic acid?

5-[(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]-2-methoxybenzoic acid has a molecular weight of 601.73 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(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]-2-methoxybenzoic acid is sourced from PubChem (CID 137107360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).