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

C23H16ClN3O4S — CID 137121792

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

(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137121792) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 137121792
• Molecular Formula: C23H16ClN3O4S
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.06
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1
• InChI: InChI=1S/C23H16ClN3O4S/c24-19-12-16(8-11-20(19)31-14-15-6-9-18(10-7-15)27(29)30)13-21-22(28)26-23(32-21)25-17-4-2-1-3-5-17/h1-13H,14H2,(H,25,26,28)/b21-13-
• InChIKey: LRLFQXYPUGEAKR-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': 'ene_rhod_C(13)', '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 (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137121792) is (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1.

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

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

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

(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-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)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137121792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).