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

C28H19Cl2N3O2S — CID 18844003

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

(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18844003) has the molecular formula C28H19Cl2N3O2S and a molecular weight of 532.45 g/mol. Its IUPAC name is (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 18844003
• Molecular Formula: C28H19Cl2N3O2S
• Molecular Weight: 532.45 g/mol
• Exact Mass: 531.06
• IUPAC Name: (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S/C(=N\c2ccncc2Cl)N1c1ccccc1
• InChI: InChI=1S/C28H19Cl2N3O2S/c29-21-11-9-19(10-12-21)18-35-23-8-4-5-20(15-23)16-26-27(34)33(22-6-2-1-3-7-22)28(36-26)32-25-13-14-31-17-24(25)30/h1-17H,18H2/b26-16-,32-28-
• InChIKey: MCEQQMBBJPFYII-UIDZVAHPSA-N
• XLogP: 7.78
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one (CID 18844003) is (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S/C(=N\c2ccncc2Cl)N1c1ccccc1.

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

The InChIKey is MCEQQMBBJPFYII-UIDZVAHPSA-N. The full InChI is InChI=1S/C28H19Cl2N3O2S/c29-21-11-9-19(10-12-21)18-35-23-8-4-5-20(15-23)16-26-27(34)33(22-6-2-1-3-7-22)28(36-26)32-25-13-14-31-17-24(25)30/h1-17H,18H2/b26-16-,32-28-.

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

(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 532.45 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).