(5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17Cl2NO3S2 — CID 2584210

About (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2584210) has the molecular formula C21H17Cl2NO3S2 and a molecular weight of 466.41 g/mol. Its IUPAC name is (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2584210
• Molecular Formula: C21H17Cl2NO3S2
• Molecular Weight: 466.41 g/mol
• Exact Mass: 465.00
• IUPAC Name: (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(Cl)cc3Cl)c2)SC1=S
• InChI: InChI=1S/C21H17Cl2NO3S2/c1-2-8-24-20(25)19(29-21(24)28)12-14-4-3-5-16(11-14)26-9-10-27-18-7-6-15(22)13-17(18)23/h2-7,11-13H,1,8-10H2/b19-12-
• InChIKey: HAYXTDVOYOGVGX-UNOMPAQXSA-N
• XLogP: 5.84
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2584210) is (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(Cl)cc3Cl)c2)SC1=S.

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

The InChIKey is HAYXTDVOYOGVGX-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H17Cl2NO3S2/c1-2-8-24-20(25)19(29-21(24)28)12-14-4-3-5-16(11-14)26-9-10-27-18-7-6-15(22)13-17(18)23/h2-7,11-13H,1,8-10H2/b19-12-.

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

(5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.41 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2584210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).