N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C24H25BrN2O4S2 — CID 19200061

About N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200061) has the molecular formula C24H25BrN2O4S2 and a molecular weight of 549.51 g/mol. Its IUPAC name is N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 19200061
• Molecular Formula: C24H25BrN2O4S2
• Molecular Weight: 549.51 g/mol
• Exact Mass: 548.04
• IUPAC Name: N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)c1OCCC(C)C
• InChI: InChI=1S/C24H25BrN2O4S2/c1-4-30-19-13-16(12-18(25)21(19)31-11-10-15(2)3)14-20-23(29)27(24(32)33-20)26-22(28)17-8-6-5-7-9-17/h5-9,12-15H,4,10-11H2,1-3H3,(H,26,28)/b20-14+
• InChIKey: YJIZNLNJXLNXBG-XSFVSMFZSA-N
• XLogP: 5.82
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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 N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200061) is N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)c1OCCC(C)C.

What is the InChIKey of N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is YJIZNLNJXLNXBG-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H25BrN2O4S2/c1-4-30-19-13-16(12-18(25)21(19)31-11-10-15(2)3)14-20-23(29)27(24(32)33-20)26-22(28)17-8-6-5-7-9-17/h5-9,12-15H,4,10-11H2,1-3H3,(H,26,28)/b20-14+.

What are the key properties of N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 549.51 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).