N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide

C25H16BrCl3N2O4S2 — CID 19200560

About N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide

N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide (PubChem CID 19200560) has the molecular formula C25H16BrCl3N2O4S2 and a molecular weight of 658.81 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide
• PubChem CID: 19200560
• Molecular Formula: C25H16BrCl3N2O4S2
• Molecular Weight: 658.81 g/mol
• Exact Mass: 655.88
• IUPAC Name: N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)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)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H16BrCl3N2O4S2/c1-34-20-9-13(8-18(26)22(20)35-12-15-4-7-17(28)11-19(15)29)10-21-24(33)31(25(36)37-21)30-23(32)14-2-5-16(27)6-3-14/h2-11H,12H2,1H3,(H,30,32)/b21-10-
• InChIKey: LXANJPZMDQZQOI-FBHDLOMBSA-N
• XLogP: 7.54
• 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	658.81
LogP ≤ 5	7.54
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-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

The IUPAC name of N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide (CID 19200560) is N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide.

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

The canonical SMILES for N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)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)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is LXANJPZMDQZQOI-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H16BrCl3N2O4S2/c1-34-20-9-13(8-18(26)22(20)35-12-15-4-7-17(28)11-19(15)29)10-21-24(33)31(25(36)37-21)30-23(32)14-2-5-16(27)6-3-14/h2-11H,12H2,1H3,(H,30,32)/b21-10-.

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

N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide has a molecular weight of 658.81 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide is sourced from PubChem (CID 19200560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).