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

C20H16BrClN2O4S2 — CID 1384320

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

N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 1384320) has the molecular formula C20H16BrClN2O4S2 and a molecular weight of 527.85 g/mol. Its IUPAC name is N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 1384320
• Molecular Formula: C20H16BrClN2O4S2
• Molecular Weight: 527.85 g/mol
• Exact Mass: 525.94
• IUPAC Name: N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(C=C2SC(=S)N(NC(C)=O)C2=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C20H16BrClN2O4S2/c1-11(25)23-24-19(26)17(30-20(24)29)9-12-7-14(21)18(16(8-12)27-2)28-10-13-5-3-4-6-15(13)22/h3-9H,10H2,1-2H3,(H,23,25)
• InChIKey: FSKKRVNWZFDYFL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.85
LogP ≤ 5	4.94
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-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 1384320) is N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is COc1cc(C=C2SC(=S)N(NC(C)=O)C2=O)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is FSKKRVNWZFDYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O4S2/c1-11(25)23-24-19(26)17(30-20(24)29)9-12-7-14(21)18(16(8-12)27-2)28-10-13-5-3-4-6-15(13)22/h3-9H,10H2,1-2H3,(H,23,25).

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

N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 527.85 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 1384320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).