[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate

C45H41N5O9S — CID 56965290

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate (PubChem CID 56965290) has the molecular formula C45H41N5O9S and a molecular weight of 827.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate
• PubChem CID: 56965290
• Molecular Formula: C45H41N5O9S
• Molecular Weight: 827.92 g/mol
• Exact Mass: 827.26
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cs/c2=N\N=C\c2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C45H41N5O9S/c1-28(51)55-26-39-41(56-29(2)52)42(57-30(3)53)43(58-31(4)54)44(59-39)50-38(34-16-10-6-11-17-34)27-60-45(50)47-46-24-36-25-49(37-18-12-7-13-19-37)48-40(36)35-22-20-33(21-23-35)32-14-8-5-9-15-32/h5-25,27,39,41-44H,26H2,1-4H3/b46-24+,47-45-/t39-,41-,42+,43-,44-/m1/s1
• InChIKey: MIXIKUFBHSKAST-LKSISXGKSA-N
• XLogP: 6.93
• TPSA: 161.90 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.92
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate (CID 56965290) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cs/c2=N\N=C\c2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate?

The InChIKey is MIXIKUFBHSKAST-LKSISXGKSA-N. The full InChI is InChI=1S/C45H41N5O9S/c1-28(51)55-26-39-41(56-29(2)52)42(57-30(3)53)43(58-31(4)54)44(59-39)50-38(34-16-10-6-11-17-34)27-60-45(50)47-46-24-36-25-49(37-18-12-7-13-19-37)48-40(36)35-22-20-33(21-23-35)32-14-8-5-9-15-32/h5-25,27,39,41-44H,26H2,1-4H3/b46-24+,47-45-/t39-,41-,42+,43-,44-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 827.92 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-4-phenyl-2-[(E)-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazol-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 56965290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).