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

C22H20BrClN2O4S2 — CID 19200369

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

N-[(5Z)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide (PubChem CID 19200369) has the molecular formula C22H20BrClN2O4S2 and a molecular weight of 555.90 g/mol. Its IUPAC name is N-[(5Z)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide
• PubChem CID: 19200369
• Molecular Formula: C22H20BrClN2O4S2
• Molecular Weight: 555.90 g/mol
• Exact Mass: 553.97
• IUPAC Name: N-[(5Z)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide
• SMILES: CCCCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C22H20BrClN2O4S2/c1-3-4-8-30-19-16(23)9-13(10-17(19)29-2)11-18-21(28)26(22(31)32-18)25-20(27)14-6-5-7-15(24)12-14/h5-7,9-12H,3-4,8H2,1-2H3,(H,25,27)/b18-11-
• InChIKey: OAGQBLNVECNEKT-WQRHYEAKSA-N
• XLogP: 5.84
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.90
LogP ≤ 5	5.84
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': 'Aliphatic_long_chain', '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-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide?

The IUPAC name of N-[(5Z)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide (CID 19200369) is N-[(5Z)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide.

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

The canonical SMILES for N-[(5Z)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide is CCCCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc1OC.

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

The InChIKey is OAGQBLNVECNEKT-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H20BrClN2O4S2/c1-3-4-8-30-19-16(23)9-13(10-17(19)29-2)11-18-21(28)26(22(31)32-18)25-20(27)14-6-5-7-15(24)12-14/h5-7,9-12H,3-4,8H2,1-2H3,(H,25,27)/b18-11-.

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

N-[(5Z)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide has a molecular weight of 555.90 g/mol, XLogP of 5.84, 8 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-butoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chlorobenzamide is sourced from PubChem (CID 19200369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).