(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one

C27H28BrN3O5S — CID 126382376

About (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126382376) has the molecular formula C27H28BrN3O5S and a molecular weight of 586.51 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126382376
• Molecular Formula: C27H28BrN3O5S
• Molecular Weight: 586.51 g/mol
• Exact Mass: 585.09
• IUPAC Name: (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C(COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1Br)N1CCOCC1
• InChI: InChI=1S/C27H28BrN3O5S/c28-22-15-19(8-9-23(22)36-18-25(32)30-10-13-34-14-11-30)16-24-26(33)31(17-21-7-4-12-35-21)27(37-24)29-20-5-2-1-3-6-20/h1-3,5-6,8-9,15-16,21H,4,7,10-14,17-18H2/b24-16-,29-27-/t21-/m1/s1
• InChIKey: JWQRRXXAIUEANL-SOFSDUETSA-N
• XLogP: 4.47
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 126382376) is (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one is O=C(COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1Br)N1CCOCC1.

What is the InChIKey of (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is JWQRRXXAIUEANL-SOFSDUETSA-N. The full InChI is InChI=1S/C27H28BrN3O5S/c28-22-15-19(8-9-23(22)36-18-25(32)30-10-13-34-14-11-30)16-24-26(33)31(17-21-7-4-12-35-21)27(37-24)29-20-5-2-1-3-6-20/h1-3,5-6,8-9,15-16,21H,4,7,10-14,17-18H2/b24-16-,29-27-/t21-/m1/s1.

What are the key properties of (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 586.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126382376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).