(2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C28H29N3O6S — CID 16628396

About (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 16628396) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 16628396
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N\N=C\c3ccc(OCC(C)C)c(OC)c3)N(Cc3ccco3)C2=O)ccc1O
• InChI: InChI=1S/C28H29N3O6S/c1-18(2)17-37-23-10-8-20(13-25(23)35-4)15-29-30-28-31(16-21-6-5-11-36-21)27(33)26(38-28)14-19-7-9-22(32)24(12-19)34-3/h5-15,18,32H,16-17H2,1-4H3/b26-14-,29-15+,30-28-
• InChIKey: XSKMYEMZDDDXQH-MRIXGAFRSA-N
• XLogP: 5.54
• TPSA: 106.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 16628396) is (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N\N=C\c3ccc(OCC(C)C)c(OC)c3)N(Cc3ccco3)C2=O)ccc1O.

What is the InChIKey of (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is XSKMYEMZDDDXQH-MRIXGAFRSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-18(2)17-37-23-10-8-20(13-25(23)35-4)15-29-30-28-31(16-21-6-5-11-36-21)27(33)26(38-28)14-19-7-9-22(32)24(12-19)34-3/h5-15,18,32H,16-17H2,1-4H3/b26-14-,29-15+,30-28-.

What are the key properties of (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 535.62 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 16628396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).