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

C29H23N3O4S — CID 135772819

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

(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135772819) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135772819
• Molecular Formula: C29H23N3O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.14
• IUPAC Name: (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N/N=C\c2ccc(O)cc2)N1Cc1ccco1
• InChI: InChI=1S/C29H23N3O4S/c33-24-13-11-21(12-14-24)18-30-31-29-32(19-26-10-5-15-35-26)28(34)27(37-29)17-23-8-4-9-25(16-23)36-20-22-6-2-1-3-7-22/h1-18,33H,19-20H2/b27-17-,30-18-,31-29+
• InChIKey: XCYIHLMBXOJULP-UDMQHDPMSA-N
• XLogP: 6.07
• TPSA: 87.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135772819) is (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N/N=C\c2ccc(O)cc2)N1Cc1ccco1.

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

The InChIKey is XCYIHLMBXOJULP-UDMQHDPMSA-N. The full InChI is InChI=1S/C29H23N3O4S/c33-24-13-11-21(12-14-24)18-30-31-29-32(19-26-10-5-15-35-26)28(34)27(37-29)17-23-8-4-9-25(16-23)36-20-22-6-2-1-3-7-22/h1-18,33H,19-20H2/b27-17-,30-18-,31-29+.

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

(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 509.59 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135772819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).