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

C25H17BrCl2N2O4S2 — CID 19200031

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

N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200031) has the molecular formula C25H17BrCl2N2O4S2 and a molecular weight of 624.37 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]benzamide.

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]benzamide
• PubChem CID: 19200031
• Molecular Formula: C25H17BrCl2N2O4S2
• Molecular Weight: 624.37 g/mol
• Exact Mass: 621.92
• IUPAC Name: N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H17BrCl2N2O4S2/c1-33-20-10-14(9-18(26)22(20)34-13-16-7-8-17(27)12-19(16)28)11-21-24(32)30(25(35)36-21)29-23(31)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,29,31)/b21-11-
• InChIKey: OBIXPQOCAARMAE-NHDPSOOVSA-N
• XLogP: 6.89
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.37
LogP ≤ 5	6.89
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]benzamide?

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]benzamide (CID 19200031) is N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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]benzamide?

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]benzamide is COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)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]benzamide?

The InChIKey is OBIXPQOCAARMAE-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O4S2/c1-33-20-10-14(9-18(26)22(20)34-13-16-7-8-17(27)12-19(16)28)11-21-24(32)30(25(35)36-21)29-23(31)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,29,31)/b21-11-.

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]benzamide?

N-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 624.37 g/mol, XLogP of 6.89, 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]benzamide is sourced from PubChem (CID 19200031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).