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

C27H27N3O5S — CID 19246779

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

(2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 19246779) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 19246779
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=N\N=C2\S/C(=C\c3ccccc3O)C(=O)N2Cc2ccco2)ccc1OCC(C)C
• InChI: InChI=1S/C27H27N3O5S/c1-18(2)17-35-23-11-10-19(13-24(23)33-3)15-28-29-27-30(16-21-8-6-12-34-21)26(32)25(36-27)14-20-7-4-5-9-22(20)31/h4-15,18,31H,16-17H2,1-3H3/b25-14-,28-15-,29-27+
• InChIKey: CFXFBVCSWKTISO-NVWWYLRLSA-N
• XLogP: 5.54
• TPSA: 96.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 19246779) is (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=N\N=C2\S/C(=C\c3ccccc3O)C(=O)N2Cc2ccco2)ccc1OCC(C)C.

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

The InChIKey is CFXFBVCSWKTISO-NVWWYLRLSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-18(2)17-35-23-11-10-19(13-24(23)33-3)15-28-29-27-30(16-21-8-6-12-34-21)26(32)25(36-27)14-20-7-4-5-9-22(20)31/h4-15,18,31H,16-17H2,1-3H3/b25-14-,28-15-,29-27+.

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

(2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 505.60 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-hydroxyphenyl)methylidene]-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).