(2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one

C23H20BrN3OS — CID 6583921

About (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one

(2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 6583921) has the molecular formula C23H20BrN3OS and a molecular weight of 466.40 g/mol. Its IUPAC name is (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 6583921
• Molecular Formula: C23H20BrN3OS
• Molecular Weight: 466.40 g/mol
• Exact Mass: 465.05
• IUPAC Name: (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: CC[C@@H]1S/C(=N/N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O
• InChI: InChI=1S/C23H20BrN3OS/c1-2-21-22(28)27(15-18-8-5-7-17-6-3-4-9-20(17)18)23(29-21)26-25-14-16-10-12-19(24)13-11-16/h3-14,21H,2,15H2,1H3/b25-14-,26-23+/t21-/m0/s1
• InChIKey: UTPGHJHEAGQVEP-UESMXJMLSA-N
• XLogP: 5.85
• TPSA: 45.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.40
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one (CID 6583921) is (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one is CC[C@@H]1S/C(=N/N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O.

What is the InChIKey of (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one?

The InChIKey is UTPGHJHEAGQVEP-UESMXJMLSA-N. The full InChI is InChI=1S/C23H20BrN3OS/c1-2-21-22(28)27(15-18-8-5-7-17-6-3-4-9-20(17)18)23(29-21)26-25-14-16-10-12-19(24)13-11-16/h3-14,21H,2,15H2,1H3/b25-14-,26-23+/t21-/m0/s1.

What are the key properties of (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one?

(2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 466.40 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6583921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).