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

C25H22BrClN2O3S2 — CID 126148003

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

(5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126148003) has the molecular formula C25H22BrClN2O3S2 and a molecular weight of 577.95 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126148003
• Molecular Formula: C25H22BrClN2O3S2
• Molecular Weight: 577.95 g/mol
• Exact Mass: 575.99
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)SC(=S)N1C[C@H]1CCCO1
• InChI: InChI=1S/C25H22BrClN2O3S2/c26-17-7-8-21-19(13-17)16(14-28(21)9-11-32-22-6-2-1-5-20(22)27)12-23-24(30)29(25(33)34-23)15-18-4-3-10-31-18/h1-2,5-8,12-14,18H,3-4,9-11,15H2/b23-12-/t18-/m1/s1
• InChIKey: IRLSMWXSOZFVOQ-OMMIQNFISA-N
• XLogP: 6.52
• TPSA: 43.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.95
LogP ≤ 5	6.52
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-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126148003) is (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)SC(=S)N1C[C@H]1CCCO1.

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

The InChIKey is IRLSMWXSOZFVOQ-OMMIQNFISA-N. The full InChI is InChI=1S/C25H22BrClN2O3S2/c26-17-7-8-21-19(13-17)16(14-28(21)9-11-32-22-6-2-1-5-20(22)27)12-23-24(30)29(25(33)34-23)15-18-4-3-10-31-18/h1-2,5-8,12-14,18H,3-4,9-11,15H2/b23-12-/t18-/m1/s1.

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

(5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 577.95 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126148003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).