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

C20H22BrN3OS — CID 136745016

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

(5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 136745016) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136745016
• Molecular Formula: C20H22BrN3OS
• Molecular Weight: 432.39 g/mol
• Exact Mass: 431.07
• IUPAC Name: (5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1NC(=O)/C(=C\c3cccc(Br)c3)S1)C2
• InChI: InChI=1S/C20H22BrN3OS/c1-19(2)13-7-8-20(19,3)16(11-13)23-24-18-22-17(25)15(26-18)10-12-5-4-6-14(21)9-12/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,22,24,25)/b15-10+,23-16-/t13-,20+/m0/s1
• InChIKey: XGBYPXJUPDRINW-CYNNFEIVSA-N
• XLogP: 5.21
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.39
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one (CID 136745016) is (5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one is CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1NC(=O)/C(=C\c3cccc(Br)c3)S1)C2.

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

The InChIKey is XGBYPXJUPDRINW-CYNNFEIVSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-19(2)13-7-8-20(19,3)16(11-13)23-24-18-22-17(25)15(26-18)10-12-5-4-6-14(21)9-12/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,22,24,25)/b15-10+,23-16-/t13-,20+/m0/s1.

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

(5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 432.39 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136745016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).