N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide

C28H24BrClN2O4S2 — CID 19200572

About N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide

N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide (PubChem CID 19200572) has the molecular formula C28H24BrClN2O4S2 and a molecular weight of 632.00 g/mol. Its IUPAC name is N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide
• PubChem CID: 19200572
• Molecular Formula: C28H24BrClN2O4S2
• Molecular Weight: 632.00 g/mol
• Exact Mass: 630.00
• IUPAC Name: N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cc(C)c(C)cc1C
• InChI: InChI=1S/C28H24BrClN2O4S2/c1-15-9-17(3)20(10-16(15)2)14-36-25-22(29)11-18(12-23(25)35-4)13-24-27(34)32(28(37)38-24)31-26(33)19-5-7-21(30)8-6-19/h5-13H,14H2,1-4H3,(H,31,33)/b24-13+
• InChIKey: QLAUSSNXWUVQME-ZMOGYAJESA-N
• XLogP: 7.16
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.00
LogP ≤ 5	7.16
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-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

The IUPAC name of N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide (CID 19200572) is N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide.

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

The canonical SMILES for N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cc(C)c(C)cc1C.

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

The InChIKey is QLAUSSNXWUVQME-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H24BrClN2O4S2/c1-15-9-17(3)20(10-16(15)2)14-36-25-22(29)11-18(12-23(25)35-4)13-24-27(34)32(28(37)38-24)31-26(33)19-5-7-21(30)8-6-19/h5-13H,14H2,1-4H3,(H,31,33)/b24-13+.

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

N-[(5E)-5-[[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide has a molecular weight of 632.00 g/mol, XLogP of 7.16, 7 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-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide is sourced from PubChem (CID 19200572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).