(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

C26H22ClN3O2S — CID 18842872

About (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18842872) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18842872
• Molecular Formula: C26H22ClN3O2S
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.11
• IUPAC Name: (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1cccc(C)n1
• InChI: InChI=1S/C26H22ClN3O2S/c1-3-15-30-25(31)23(33-26(30)29-24-10-6-7-18(2)28-24)16-19-11-13-21(14-12-19)32-17-20-8-4-5-9-22(20)27/h3-14,16H,1,15,17H2,2H3/b23-16-,29-26+
• InChIKey: TXYDJFFJDORLJF-TUPPSUEGSA-N
• XLogP: 6.41
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18842872) is (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1cccc(C)n1.

What is the InChIKey of (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is TXYDJFFJDORLJF-TUPPSUEGSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c1-3-15-30-25(31)23(33-26(30)29-24-10-6-7-18(2)28-24)16-19-11-13-21(14-12-19)32-17-20-8-4-5-9-22(20)27/h3-14,16H,1,15,17H2,2H3/b23-16-,29-26+.

What are the key properties of (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 476.00 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).