2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C22H12Cl2N4O6S — CID 135537309

About 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 135537309) has the molecular formula C22H12Cl2N4O6S and a molecular weight of 531.33 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 135537309
• Molecular Formula: C22H12Cl2N4O6S
• Molecular Weight: 531.33 g/mol
• Exact Mass: 529.99
• IUPAC Name: 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C1N/C(=N\N=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
• InChI: InChI=1S/C22H12Cl2N4O6S/c23-15-5-2-12(8-14(15)21(30)31)18-6-3-13(34-18)9-19-20(29)26-22(35-19)27-25-10-11-1-4-16(24)17(7-11)28(32)33/h1-10H,(H,30,31)(H,26,27,29)/b19-9+,25-10+
• InChIKey: SYFKNEUQVICNMK-UTKOBFNXSA-N
• XLogP: 5.45
• TPSA: 147.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.33
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'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 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 135537309) is 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C1N/C(=N\N=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.

What is the InChIKey of 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is SYFKNEUQVICNMK-UTKOBFNXSA-N. The full InChI is InChI=1S/C22H12Cl2N4O6S/c23-15-5-2-12(8-14(15)21(30)31)18-6-3-13(34-18)9-19-20(29)26-22(35-19)27-25-10-11-1-4-16(24)17(7-11)28(32)33/h1-10H,(H,30,31)(H,26,27,29)/b19-9+,25-10+.

What are the key properties of 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 531.33 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 135537309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).