(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H20BrNO3S2 — CID 126333956

About (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126333956) has the molecular formula C22H20BrNO3S2 and a molecular weight of 490.44 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126333956
• Molecular Formula: C22H20BrNO3S2
• Molecular Weight: 490.44 g/mol
• Exact Mass: 489.01
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc1OCC
• InChI: InChI=1S/C22H20BrNO3S2/c1-4-9-27-20-17(23)11-15(12-18(20)26-5-2)13-19-21(25)24(22(28)29-19)16-8-6-7-14(3)10-16/h4,6-8,10-13H,1,5,9H2,2-3H3/b19-13-
• InChIKey: NJLABQOPXUTHCS-UYRXBGFRSA-N
• XLogP: 6.13
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	6.13
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': '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-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126333956) is (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc1OCC.

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

The InChIKey is NJLABQOPXUTHCS-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H20BrNO3S2/c1-4-9-27-20-17(23)11-15(12-18(20)26-5-2)13-19-21(25)24(22(28)29-19)16-8-6-7-14(3)10-16/h4,6-8,10-13H,1,5,9H2,2-3H3/b19-13-.

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

(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.44 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126333956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).