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

C27H27BrN2O6S2 — CID 19197863

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

methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197863) has the molecular formula C27H27BrN2O6S2 and a molecular weight of 619.56 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19197863
• Molecular Formula: C27H27BrN2O6S2
• Molecular Weight: 619.56 g/mol
• Exact Mass: 618.05
• IUPAC Name: methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: COC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)SC1=S
• InChI: InChI=1S/C27H27BrN2O6S2/c1-34-20-14-17(13-19(28)24(20)36-16-22(31)29-11-7-4-8-12-29)15-21-25(32)30(27(37)38-21)23(26(33)35-2)18-9-5-3-6-10-18/h3,5-6,9-10,13-15,23H,4,7-8,11-12,16H2,1-2H3/b21-15+
• InChIKey: CFLOYOFSKVRNDR-RCCKNPSSSA-N
• XLogP: 4.96
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197863) is methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

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

The canonical SMILES for methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)SC1=S.

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

The InChIKey is CFLOYOFSKVRNDR-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H27BrN2O6S2/c1-34-20-14-17(13-19(28)24(20)36-16-22(31)29-11-7-4-8-12-29)15-21-25(32)30(27(37)38-21)23(26(33)35-2)18-9-5-3-6-10-18/h3,5-6,9-10,13-15,23H,4,7-8,11-12,16H2,1-2H3/b21-15+.

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

methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 619.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).