(5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C23H16ClN3O4S — CID 137073549

About (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137073549) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137073549
• Molecular Formula: C23H16ClN3O4S
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.06
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C23H16ClN3O4S/c24-17-6-8-18(9-7-17)25-23-26-22(28)21(32-23)13-16-2-1-3-20(12-16)31-14-15-4-10-19(11-5-15)27(29)30/h1-13H,14H2,(H,25,26,28)/b21-13-
• InChIKey: AAGJPAJEXAUSLI-BKUYFWCQSA-N
• XLogP: 5.72
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.92
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137073549) is (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is AAGJPAJEXAUSLI-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c24-17-6-8-18(9-7-17)25-23-26-22(28)21(32-23)13-16-2-1-3-20(12-16)31-14-15-4-10-19(11-5-15)27(29)30/h1-13H,14H2,(H,25,26,28)/b21-13-.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 465.92 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137073549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).