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

C22H15BrN4O4S — CID 19246663

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

(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 19246663) has the molecular formula C22H15BrN4O4S and a molecular weight of 511.36 g/mol. Its IUPAC name is (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 19246663
• Molecular Formula: C22H15BrN4O4S
• Molecular Weight: 511.36 g/mol
• Exact Mass: 510.00
• IUPAC Name: (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N/N=C\c2cccc(Br)c2)N1Cc1ccco1
• InChI: InChI=1S/C22H15BrN4O4S/c23-17-4-1-3-16(11-17)13-24-25-22-26(14-19-5-2-10-31-19)21(28)20(32-22)12-15-6-8-18(9-7-15)27(29)30/h1-13H,14H2/b20-12-,24-13-,25-22+
• InChIKey: BPUXITFFCOLBIE-SKPWDWTKSA-N
• XLogP: 5.46
• TPSA: 101.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	5.46
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': 'nitro_group', '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)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 19246663) is (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is BPUXITFFCOLBIE-SKPWDWTKSA-N. The full InChI is InChI=1S/C22H15BrN4O4S/c23-17-4-1-3-16(11-17)13-24-25-22-26(14-19-5-2-10-31-19)21(28)20(32-22)12-15-6-8-18(9-7-15)27(29)30/h1-13H,14H2/b20-12-,24-13-,25-22+.

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

(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 511.36 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).