(2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one

C23H29N3O2S — CID 135830993

About (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one

(2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135830993) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135830993
• Molecular Formula: C23H29N3O2S
• Molecular Weight: 411.57 g/mol
• Exact Mass: 411.20
• IUPAC Name: (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: CC(C)Oc1ccc(/C=C2/S/C(=N/N=C3/C[C@@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1
• InChI: InChI=1S/C23H29N3O2S/c1-14(2)28-17-8-6-15(7-9-17)12-18-20(27)24-21(29-18)26-25-19-13-16-10-11-23(19,5)22(16,3)4/h6-9,12,14,16H,10-11,13H2,1-5H3,(H,24,26,27)/b18-12+,25-19-/t16-,23-/m0/s1
• InChIKey: HWRJSXIPIUUQDP-LMPACPLVSA-N
• XLogP: 5.24
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one (CID 135830993) is (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one is CC(C)Oc1ccc(/C=C2/S/C(=N/N=C3/C[C@@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1.

What is the InChIKey of (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is HWRJSXIPIUUQDP-LMPACPLVSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-14(2)28-17-8-6-15(7-9-17)12-18-20(27)24-21(29-18)26-25-19-13-16-10-11-23(19,5)22(16,3)4/h6-9,12,14,16H,10-11,13H2,1-5H3,(H,24,26,27)/b18-12+,25-19-/t16-,23-/m0/s1.

What are the key properties of (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

(2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.57 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135830993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).