5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15Cl2NO2S2 — CID 2904751

About 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2904751) has the molecular formula C20H15Cl2NO2S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2904751
• Molecular Formula: C20H15Cl2NO2S2
• Molecular Weight: 436.39 g/mol
• Exact Mass: 434.99
• IUPAC Name: 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)SC1=S
• InChI: InChI=1S/C20H15Cl2NO2S2/c1-2-8-23-19(24)18(27-20(23)26)11-13-4-3-5-15(9-13)25-12-14-6-7-16(21)17(22)10-14/h2-7,9-11H,1,8,12H2
• InChIKey: GJPFNTOSGVRMJI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.39
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2904751) is 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)SC1=S.

What is the InChIKey of 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GJPFNTOSGVRMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO2S2/c1-2-8-23-19(24)18(27-20(23)26)11-13-4-3-5-15(9-13)25-12-14-6-7-16(21)17(22)10-14/h2-7,9-11H,1,8,12H2.

What are the key properties of 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.39 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2904751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).