(2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C24H21N3O2S2 — CID 18845317

About (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18845317) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18845317
• Molecular Formula: C24H21N3O2S2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.11
• IUPAC Name: (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccccc1/C=C1\S/C(=N/c2nc(-c3ccccc3)cs2)N(CC)C1=O
• InChI: InChI=1S/C24H21N3O2S2/c1-3-14-29-20-13-9-8-12-18(20)15-21-22(28)27(4-2)24(31-21)26-23-25-19(16-30-23)17-10-6-5-7-11-17/h3,5-13,15-16H,1,4,14H2,2H3/b21-15-,26-24+
• InChIKey: XRAZNEOERMRGDB-SYUAUQEVSA-N
• XLogP: 6.00
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 18845317) is (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccccc1/C=C1\S/C(=N/c2nc(-c3ccccc3)cs2)N(CC)C1=O.

What is the InChIKey of (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is XRAZNEOERMRGDB-SYUAUQEVSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-3-14-29-20-13-9-8-12-18(20)15-21-22(28)27(4-2)24(31-21)26-23-25-19(16-30-23)17-10-6-5-7-11-17/h3,5-13,15-16H,1,4,14H2,2H3/b21-15-,26-24+.

What are the key properties of (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 447.59 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).