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

C29H22BrN3O3S — CID 19246562

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

(2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 19246562) has the molecular formula C29H22BrN3O3S and a molecular weight of 572.48 g/mol. Its IUPAC name is (2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 19246562
• Molecular Formula: C29H22BrN3O3S
• Molecular Weight: 572.48 g/mol
• Exact Mass: 571.06
• IUPAC Name: (2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N/N=C\c2ccc(Br)cc2)N1Cc1ccco1
• InChI: InChI=1S/C29H22BrN3O3S/c30-24-13-11-21(12-14-24)18-31-32-29-33(19-26-10-5-15-35-26)28(34)27(37-29)17-23-8-4-9-25(16-23)36-20-22-6-2-1-3-7-22/h1-18H,19-20H2/b27-17-,31-18-,32-29+
• InChIKey: NNLJFQWOOWGXNX-CZELPBPLSA-N
• XLogP: 7.13
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 19246562) is (2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N/N=C\c2ccc(Br)cc2)N1Cc1ccco1.

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

The InChIKey is NNLJFQWOOWGXNX-CZELPBPLSA-N. The full InChI is InChI=1S/C29H22BrN3O3S/c30-24-13-11-21(12-14-24)18-31-32-29-33(19-26-10-5-15-35-26)28(34)27(37-29)17-23-8-4-9-25(16-23)36-20-22-6-2-1-3-7-22/h1-18H,19-20H2/b27-17-,31-18-,32-29+.

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

(2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 572.48 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).