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

C27H25Br2N3O5S — CID 19246798

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

(2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 19246798) has the molecular formula C27H25Br2N3O5S and a molecular weight of 663.39 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 19246798
• Molecular Formula: C27H25Br2N3O5S
• Molecular Weight: 663.39 g/mol
• Exact Mass: 660.99
• IUPAC Name: (2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=N\N=C2\S/C(=C\c3cc(Br)cc(Br)c3O)C(=O)N2Cc2ccco2)ccc1OCC(C)C
• InChI: InChI=1S/C27H25Br2N3O5S/c1-16(2)15-37-22-7-6-17(9-23(22)35-3)13-30-31-27-32(14-20-5-4-8-36-20)26(34)24(38-27)11-18-10-19(28)12-21(29)25(18)33/h4-13,16,33H,14-15H2,1-3H3/b24-11-,30-13-,31-27+
• InChIKey: WPPFNQFRHNPYAC-WBKLYMOTSA-N
• XLogP: 7.06
• TPSA: 96.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.39
LogP ≤ 5	7.06
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)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 19246798) is (2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=N\N=C2\S/C(=C\c3cc(Br)cc(Br)c3O)C(=O)N2Cc2ccco2)ccc1OCC(C)C.

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

The InChIKey is WPPFNQFRHNPYAC-WBKLYMOTSA-N. The full InChI is InChI=1S/C27H25Br2N3O5S/c1-16(2)15-37-22-7-6-17(9-23(22)35-3)13-30-31-27-32(14-20-5-4-8-36-20)26(34)24(38-27)11-18-10-19(28)12-21(29)25(18)33/h4-13,16,33H,14-15H2,1-3H3/b24-11-,30-13-,31-27+.

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

(2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 663.39 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).