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

C29H22BrN3O4S — CID 19246445

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

(2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 19246445) has the molecular formula C29H22BrN3O4S and a molecular weight of 588.48 g/mol. Its IUPAC name is (2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 19246445
• Molecular Formula: C29H22BrN3O4S
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.05
• IUPAC Name: (2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(Br)ccc2O)S/C(=N/N=C\c2cccc(OCc3ccccc3)c2)N1Cc1ccco1
• InChI: InChI=1S/C29H22BrN3O4S/c30-23-11-12-26(34)22(15-23)16-27-28(35)33(18-25-10-5-13-36-25)29(38-27)32-31-17-21-8-4-9-24(14-21)37-19-20-6-2-1-3-7-20/h1-17,34H,18-19H2/b27-16-,31-17-,32-29+
• InChIKey: ORDKXQMXMFFGJK-RJZCBMQFSA-N
• XLogP: 6.83
• TPSA: 87.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 19246445) is (2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(Br)ccc2O)S/C(=N/N=C\c2cccc(OCc3ccccc3)c2)N1Cc1ccco1.

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

The InChIKey is ORDKXQMXMFFGJK-RJZCBMQFSA-N. The full InChI is InChI=1S/C29H22BrN3O4S/c30-23-11-12-26(34)22(15-23)16-27-28(35)33(18-25-10-5-13-36-25)29(38-27)32-31-17-21-8-4-9-24(14-21)37-19-20-6-2-1-3-7-20/h1-17,34H,18-19H2/b27-16-,31-17-,32-29+.

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

(2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 588.48 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).