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

C23H17Cl2N3O2S — CID 18843177

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

(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 18843177) has the molecular formula C23H17Cl2N3O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 18843177
• Molecular Formula: C23H17Cl2N3O2S
• Molecular Weight: 470.38 g/mol
• Exact Mass: 469.04
• IUPAC Name: (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1cccnc1Cl
• InChI: InChI=1S/C23H17Cl2N3O2S/c1-28-22(29)20(31-23(28)27-18-6-4-12-26-21(18)25)13-16-5-2-3-7-19(16)30-14-15-8-10-17(24)11-9-15/h2-13H,14H2,1H3/b20-13-,27-23+
• InChIKey: CPXBQJLIPOGUMX-PDJGVXKSSA-N
• XLogP: 6.20
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.38
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one (CID 18843177) is (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1cccnc1Cl.

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

The InChIKey is CPXBQJLIPOGUMX-PDJGVXKSSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2S/c1-28-22(29)20(31-23(28)27-18-6-4-12-26-21(18)25)13-16-5-2-3-7-19(16)30-14-15-8-10-17(24)11-9-15/h2-13H,14H2,1H3/b20-13-,27-23+.

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

(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 470.38 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).