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

C22H22BrNO3S3 — CID 126335169

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

(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335169) has the molecular formula C22H22BrNO3S3 and a molecular weight of 524.53 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126335169
• Molecular Formula: C22H22BrNO3S3
• Molecular Weight: 524.53 g/mol
• Exact Mass: 522.99
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C22H22BrNO3S3/c1-4-9-27-20-17(23)10-14(11-18(20)26-5-2)12-19-21(25)24(22(28)30-19)15-7-6-8-16(13-15)29-3/h6-8,10-13H,4-5,9H2,1-3H3/b19-12-
• InChIKey: CHAIJTRXBJAILL-UNOMPAQXSA-N
• XLogP: 6.76
• TPSA: 38.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335169) is (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1OCC.

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

The InChIKey is CHAIJTRXBJAILL-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H22BrNO3S3/c1-4-9-27-20-17(23)10-14(11-18(20)26-5-2)12-19-21(25)24(22(28)30-19)15-7-6-8-16(13-15)29-3/h6-8,10-13H,4-5,9H2,1-3H3/b19-12-.

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

(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 524.53 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).