(2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

C22H15Br2N3O3S — CID 135732608

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

(2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 135732608) has the molecular formula C22H15Br2N3O3S and a molecular weight of 561.26 g/mol. Its IUPAC name is (2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 135732608
• Molecular Formula: C22H15Br2N3O3S
• Molecular Weight: 561.26 g/mol
• Exact Mass: 558.92
• IUPAC Name: (2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccccc2)S/C(=N\N=C\c2cc(Br)cc(Br)c2O)N1Cc1ccco1
• InChI: InChI=1S/C22H15Br2N3O3S/c23-16-10-15(20(28)18(24)11-16)12-25-26-22-27(13-17-7-4-8-30-17)21(29)19(31-22)9-14-5-2-1-3-6-14/h1-12,28H,13H2/b19-9-,25-12+,26-22-
• InChIKey: SBOROGTVYJOWOY-MFZFQSLKSA-N
• XLogP: 6.02
• TPSA: 78.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.26
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (CID 135732608) is (2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2)S/C(=N\N=C\c2cc(Br)cc(Br)c2O)N1Cc1ccco1.

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

The InChIKey is SBOROGTVYJOWOY-MFZFQSLKSA-N. The full InChI is InChI=1S/C22H15Br2N3O3S/c23-16-10-15(20(28)18(24)11-16)12-25-26-22-27(13-17-7-4-8-30-17)21(29)19(31-22)9-14-5-2-1-3-6-14/h1-12,28H,13H2/b19-9-,25-12+,26-22-.

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

(2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 561.26 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135732608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).