(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C28H24Cl2N2O2S — CID 137044011

About (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137044011) has the molecular formula C28H24Cl2N2O2S and a molecular weight of 523.49 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137044011
• Molecular Formula: C28H24Cl2N2O2S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 522.09
• IUPAC Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H24Cl2N2O2S/c1-3-5-20-14-19(8-13-25(20)34-17-21-9-10-22(29)16-24(21)30)15-26-27(33)32-28(35-26)31-23-11-6-18(4-2)7-12-23/h3,6-16H,1,4-5,17H2,2H3,(H,31,32,33)/b26-15-
• InChIKey: TXERGNKICIVEEJ-YSMPRRRNSA-N
• XLogP: 7.75
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137044011) is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is TXERGNKICIVEEJ-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H24Cl2N2O2S/c1-3-5-20-14-19(8-13-25(20)34-17-21-9-10-22(29)16-24(21)30)15-26-27(33)32-28(35-26)31-23-11-6-18(4-2)7-12-23/h3,6-16H,1,4-5,17H2,2H3,(H,31,32,33)/b26-15-.

What are the key properties of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 523.49 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).