(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19BrN2O2S2 — CID 126141208

About (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126141208) has the molecular formula C22H19BrN2O2S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126141208
• Molecular Formula: C22H19BrN2O2S2
• Molecular Weight: 487.44 g/mol
• Exact Mass: 486.01
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(OCCn2cc(/C=C3\SC(=S)N(C)C3=O)c3cc(Br)ccc32)cc1
• InChI: InChI=1S/C22H19BrN2O2S2/c1-14-3-6-17(7-4-14)27-10-9-25-13-15(18-12-16(23)5-8-19(18)25)11-20-21(26)24(2)22(28)29-20/h3-8,11-13H,9-10H2,1-2H3/b20-11-
• InChIKey: OUBCQYOXNKKVFJ-JAIQZWGSSA-N
• XLogP: 5.62
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	5.62
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-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126141208) is (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCCn2cc(/C=C3\SC(=S)N(C)C3=O)c3cc(Br)ccc32)cc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OUBCQYOXNKKVFJ-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H19BrN2O2S2/c1-14-3-6-17(7-4-14)27-10-9-25-13-15(18-12-16(23)5-8-19(18)25)11-20-21(26)24(2)22(28)29-20/h3-8,11-13H,9-10H2,1-2H3/b20-11-.

What are the key properties of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.44 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126141208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).