(5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H22BrNO3S2 — CID 126201535

About (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126201535) has the molecular formula C27H22BrNO3S2 and a molecular weight of 552.52 g/mol. Its IUPAC name is (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126201535
• Molecular Formula: C27H22BrNO3S2
• Molecular Weight: 552.52 g/mol
• Exact Mass: 551.02
• IUPAC Name: (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C27H22BrNO3S2/c1-3-8-20-13-19(14-23(31-2)25(20)32-17-18-9-5-4-6-10-18)15-24-26(30)29(27(33)34-24)22-12-7-11-21(28)16-22/h3-7,9-16H,1,8,17H2,2H3/b24-15-
• InChIKey: HIEGYMMLZBWZLQ-IWIPYMOSSA-N
• XLogP: 7.17
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	7.17
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)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126201535) is (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCc1ccccc1.

What is the InChIKey of (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HIEGYMMLZBWZLQ-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H22BrNO3S2/c1-3-8-20-13-19(14-23(31-2)25(20)32-17-18-9-5-4-6-10-18)15-24-26(30)29(27(33)34-24)22-12-7-11-21(28)16-22/h3-7,9-16H,1,8,17H2,2H3/b24-15-.

What are the key properties of (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 552.52 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-bromophenyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126201535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).