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

C28H22N4O3S — CID 19246423

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

(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 19246423) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 19246423
• Molecular Formula: C28H22N4O3S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.14
• IUPAC Name: (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccnc2)S/C(=N/N=C\c2cccc(OCc3ccccc3)c2)N1Cc1ccco1
• InChI: InChI=1S/C28H22N4O3S/c33-27-26(16-23-10-5-13-29-17-23)36-28(32(27)19-25-12-6-14-34-25)31-30-18-22-9-4-11-24(15-22)35-20-21-7-2-1-3-8-21/h1-18H,19-20H2/b26-16-,30-18-,31-28+
• InChIKey: VOAXQLGTTQUKMU-XLYXHYHVSA-N
• XLogP: 5.76
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
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)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 19246423) is (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccnc2)S/C(=N/N=C\c2cccc(OCc3ccccc3)c2)N1Cc1ccco1.

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

The InChIKey is VOAXQLGTTQUKMU-XLYXHYHVSA-N. The full InChI is InChI=1S/C28H22N4O3S/c33-27-26(16-23-10-5-13-29-17-23)36-28(32(27)19-25-12-6-14-34-25)31-30-18-22-9-4-11-24(15-22)35-20-21-7-2-1-3-8-21/h1-18H,19-20H2/b26-16-,30-18-,31-28+.

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

(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 494.58 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 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)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).