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

C₂₉H₂₂BrN₃O₃S — CID 16628067

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

(2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 16628067) has the molecular formula C₂₉H₂₂BrN₃O₃S and a molecular weight of 572.48 g/mol. Its IUPAC name is (2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 16628067
• Molecular Formula: C₂₉H₂₂BrN₃O₃S
• Molecular Weight: 572.48 g/mol
• Exact Mass: 571.06
• IUPAC Name: (2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(Br)c2)S/C(=N\N=C\c2cccc(OCc3ccccc3)c2)N1Cc1ccco1
• InChI: InChI=1S/C29H22BrN3O3S/c30-24-11-4-9-22(15-24)17-27-28(34)33(19-26-13-6-14-35-26)29(37-27)32-31-18-23-10-5-12-25(16-23)36-20-21-7-2-1-3-8-21/h1-18H,19-20H2/b27-17-,31-18+,32-29-
• InChIKey: BSNLPTJZTQRVJF-NVSZLVSGSA-N
• XLogP: 7.13
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 16628067) is (2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(Br)c2)S/C(=N\N=C\c2cccc(OCc3ccccc3)c2)N1Cc1ccco1.

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

The InChIKey is BSNLPTJZTQRVJF-NVSZLVSGSA-N. The full InChI is InChI=1S/C29H22BrN3O3S/c30-24-11-4-9-22(15-24)17-27-28(34)33(19-26-13-6-14-35-26)29(37-27)32-31-18-23-10-5-12-25(16-23)36-20-21-7-2-1-3-8-21/h1-18H,19-20H2/b27-17-,31-18+,32-29-.

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

(2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 572.48 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-5-[(3-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 16628067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16628067 — identifiers, structure, computed properties (public domain)

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