(5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H20BrFN2O5S2 — CID 126234370

About (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126234370) has the molecular formula C23H20BrFN2O5S2 and a molecular weight of 567.46 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126234370
• Molecular Formula: C23H20BrFN2O5S2
• Molecular Weight: 567.46 g/mol
• Exact Mass: 566.00
• IUPAC Name: (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C23H20BrFN2O5S2/c1-30-18-11-14(10-17(24)21(18)32-13-20(28)26-6-8-31-9-7-26)12-19-22(29)27(23(33)34-19)16-4-2-15(25)3-5-16/h2-5,10-12H,6-9,13H2,1H3/b19-12-
• InChIKey: VJCGGIHGRLQXAW-UNOMPAQXSA-N
• XLogP: 4.24
• TPSA: 68.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126234370) is (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1.

What is the InChIKey of (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VJCGGIHGRLQXAW-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H20BrFN2O5S2/c1-30-18-11-14(10-17(24)21(18)32-13-20(28)26-6-8-31-9-7-26)12-19-22(29)27(23(33)34-19)16-4-2-15(25)3-5-16/h2-5,10-12H,6-9,13H2,1H3/b19-12-.

What are the key properties of (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 567.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126234370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).