N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide

C25H16BrCl2FN2O4S2 — CID 19200567

About N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide

N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide (PubChem CID 19200567) has the molecular formula C25H16BrCl2FN2O4S2 and a molecular weight of 642.36 g/mol. Its IUPAC name is N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide
• PubChem CID: 19200567
• Molecular Formula: C25H16BrCl2FN2O4S2
• Molecular Weight: 642.36 g/mol
• Exact Mass: 639.91
• IUPAC Name: N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]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)c1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C25H16BrCl2FN2O4S2/c1-34-20-10-13(9-17(26)22(20)35-12-16-18(28)3-2-4-19(16)29)11-21-24(33)31(25(36)37-21)30-23(32)14-5-7-15(27)8-6-14/h2-11H,12H2,1H3,(H,30,32)/b21-11+
• InChIKey: SVNIGRBMQNZKCI-SRZZPIQSSA-N
• XLogP: 7.03
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.36
LogP ≤ 5	7.03
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-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

The IUPAC name of N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide (CID 19200567) is N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide.

What is the SMILES notation for N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

The canonical SMILES for N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]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)c1OCc1c(F)cccc1Cl.

What is the InChIKey of N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

The InChIKey is SVNIGRBMQNZKCI-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H16BrCl2FN2O4S2/c1-34-20-10-13(9-17(26)22(20)35-12-16-18(28)3-2-4-19(16)29)11-21-24(33)31(25(36)37-21)30-23(32)14-5-7-15(27)8-6-14/h2-11H,12H2,1H3,(H,30,32)/b21-11+.

What are the key properties of N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide has a molecular weight of 642.36 g/mol, XLogP of 7.03, 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-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide is sourced from PubChem (CID 19200567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).