(2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one

C30H31N3O4S — CID 16628502

About (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 16628502) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 16628502
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N\N=C\C(C)=C\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OCC(C)C
• InChI: InChI=1S/C30H31N3O4S/c1-21(2)20-37-26-13-12-24(16-27(26)35-4)17-28-29(34)33(19-25-11-8-14-36-25)30(38-28)32-31-18-22(3)15-23-9-6-5-7-10-23/h5-18,21H,19-20H2,1-4H3/b22-15+,28-17-,31-18+,32-30-
• InChIKey: QQANYJDBXYMVQX-WNRLZTRASA-N
• XLogP: 6.88
• TPSA: 76.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	6.88
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 (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one (CID 16628502) is (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N\N=C\C(C)=C\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OCC(C)C.

What is the InChIKey of (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is QQANYJDBXYMVQX-WNRLZTRASA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-21(2)20-37-26-13-12-24(16-27(26)35-4)17-28-29(34)33(19-25-11-8-14-36-25)30(38-28)32-31-18-22(3)15-23-9-6-5-7-10-23/h5-18,21H,19-20H2,1-4H3/b22-15+,28-17-,31-18+,32-30-.

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

(2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 529.66 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-3-(furan-2-ylmethyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 16628502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).