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

C22H22BrNO3S2 — CID 126354772

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

(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126354772) has the molecular formula C22H22BrNO3S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126354772
• Molecular Formula: C22H22BrNO3S2
• Molecular Weight: 492.46 g/mol
• Exact Mass: 491.02
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1OCC
• InChI: InChI=1S/C22H22BrNO3S2/c1-4-10-27-20-16(23)11-15(12-18(20)26-5-2)13-19-21(25)24(22(28)29-19)17-9-7-6-8-14(17)3/h6-9,11-13H,4-5,10H2,1-3H3/b19-13-
• InChIKey: TWGJJOSIUMFMPR-UYRXBGFRSA-N
• XLogP: 6.35
• 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	492.46
LogP ≤ 5	6.35
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': '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-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126354772) is (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1OCC.

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

The InChIKey is TWGJJOSIUMFMPR-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22BrNO3S2/c1-4-10-27-20-16(23)11-15(12-18(20)26-5-2)13-19-21(25)24(22(28)29-19)17-9-7-6-8-14(17)3/h6-9,11-13H,4-5,10H2,1-3H3/b19-13-.

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

(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 492.46 g/mol, XLogP of 6.35, 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-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126354772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).