(2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

C22H14BrCl2N3O2S — CID 16628111

About (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

(2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 16628111) has the molecular formula C22H14BrCl2N3O2S and a molecular weight of 535.25 g/mol. Its IUPAC name is (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 16628111
• Molecular Formula: C22H14BrCl2N3O2S
• Molecular Weight: 535.25 g/mol
• Exact Mass: 532.94
• IUPAC Name: (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(Br)c2)S/C(=N\N=C\c2cccc(Cl)c2Cl)N1Cc1ccco1
• InChI: InChI=1S/C22H14BrCl2N3O2S/c23-16-6-1-4-14(10-16)11-19-21(29)28(13-17-7-3-9-30-17)22(31-19)27-26-12-15-5-2-8-18(24)20(15)25/h1-12H,13H2/b19-11-,26-12+,27-22-
• InChIKey: AXYQJMHAERMHDN-ORMQHBCBSA-N
• XLogP: 6.86
• TPSA: 58.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.25
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
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 (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (CID 16628111) is (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(Br)c2)S/C(=N\N=C\c2cccc(Cl)c2Cl)N1Cc1ccco1.

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

The InChIKey is AXYQJMHAERMHDN-ORMQHBCBSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O2S/c23-16-6-1-4-14(10-16)11-19-21(29)28(13-17-7-3-9-30-17)22(31-19)27-26-12-15-5-2-8-18(24)20(15)25/h1-12H,13H2/b19-11-,26-12+,27-22-.

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

(2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 535.25 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-5-[(3-bromophenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 16628111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).