(2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one

C28H29N3O3S — CID 135958753

About (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one

(2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135958753) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 135958753
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=N\N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H29N3O3S/c1-19(2)23-12-9-20(10-13-23)16-26-27(32)30-28(35-26)31-29-17-22-11-14-24(25(15-22)33-3)34-18-21-7-5-4-6-8-21/h4-15,17,19,26H,16,18H2,1-3H3,(H,30,31,32)/b29-17-/t26-/m1/s1
• InChIKey: DOVQQILHVLSGKT-XAVTVXAQSA-N
• XLogP: 5.56
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one (CID 135958753) is (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one is COc1cc(/C=N\N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)ccc1OCc1ccccc1.

What is the InChIKey of (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?

The InChIKey is DOVQQILHVLSGKT-XAVTVXAQSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19(2)23-12-9-20(10-13-23)16-26-27(32)30-28(35-26)31-29-17-22-11-14-24(25(15-22)33-3)34-18-21-7-5-4-6-8-21/h4-15,17,19,26H,16,18H2,1-3H3,(H,30,31,32)/b29-17-/t26-/m1/s1.

What are the key properties of (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?

(2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 487.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135958753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).