N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide

C19H14BrClN2O4S2 — CID 126168381

About N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide

N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (PubChem CID 126168381) has the molecular formula C19H14BrClN2O4S2 and a molecular weight of 513.82 g/mol. Its IUPAC name is N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
• PubChem CID: 126168381
• Molecular Formula: C19H14BrClN2O4S2
• Molecular Weight: 513.82 g/mol
• Exact Mass: 511.93
• IUPAC Name: N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc(Br)c1O
• InChI: InChI=1S/C19H14BrClN2O4S2/c1-9-3-4-11(13(21)5-9)17(25)22-23-18(26)15(29-19(23)28)8-10-6-12(20)16(24)14(7-10)27-2/h3-8,24H,1-2H3,(H,22,25)/b15-8+
• InChIKey: RMSFVVRQWIZNSQ-OVCLIPMQSA-N
• XLogP: 4.67
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.82
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
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-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The IUPAC name of N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (CID 126168381) is N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.

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

The canonical SMILES for N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc(Br)c1O.

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

The InChIKey is RMSFVVRQWIZNSQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H14BrClN2O4S2/c1-9-3-4-11(13(21)5-9)17(25)22-23-18(26)15(29-19(23)28)8-10-6-12(20)16(24)14(7-10)27-2/h3-8,24H,1-2H3,(H,22,25)/b15-8+.

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

N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide has a molecular weight of 513.82 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 126168381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).