ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C27H20BrCl2NO4S2 — CID 19198176

About ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198176) has the molecular formula C27H20BrCl2NO4S2 and a molecular weight of 637.40 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198176
• Molecular Formula: C27H20BrCl2NO4S2
• Molecular Weight: 637.40 g/mol
• Exact Mass: 634.94
• IUPAC Name: ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCOC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)SC1=S
• InChI: InChI=1S/C27H20BrCl2NO4S2/c1-2-34-26(33)24(16-6-4-3-5-7-16)31-25(32)23(37-27(31)36)13-18-12-19(28)9-11-22(18)35-15-17-8-10-20(29)14-21(17)30/h3-14,24H,2,15H2,1H3/b23-13+
• InChIKey: YNRUICPOZUYUBI-YDZHTSKRSA-N
• XLogP: 7.84
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.40
LogP ≤ 5	7.84
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 ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198176) is ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)SC1=S.

What is the InChIKey of ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is YNRUICPOZUYUBI-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H20BrCl2NO4S2/c1-2-34-26(33)24(16-6-4-3-5-7-16)31-25(32)23(37-27(31)36)13-18-12-19(28)9-11-22(18)35-15-17-8-10-20(29)14-21(17)30/h3-14,24H,2,15H2,1H3/b23-13+.

What are the key properties of ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 637.40 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).