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

C23H20BrClN2O4S2 — CID 126147736

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

N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (PubChem CID 126147736) has the molecular formula C23H20BrClN2O4S2 and a molecular weight of 567.91 g/mol. Its IUPAC name is N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
• PubChem CID: 126147736
• Molecular Formula: C23H20BrClN2O4S2
• Molecular Weight: 567.91 g/mol
• Exact Mass: 565.97
• IUPAC Name: N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
• SMILES: C=CCOc1c(Br)cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1OCC
• InChI: InChI=1S/C23H20BrClN2O4S2/c1-4-8-31-20-16(24)10-14(11-18(20)30-5-2)12-19-22(29)27(23(32)33-19)26-21(28)15-7-6-13(3)9-17(15)25/h4,6-7,9-12H,1,5,8H2,2-3H3,(H,26,28)/b19-12+
• InChIKey: NXYKKCOUWXEBQP-XDHOZWIPSA-N
• XLogP: 5.92
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.91
LogP ≤ 5	5.92
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': 'isolated_alkene', '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-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The IUPAC name of N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (CID 126147736) is N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)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-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The canonical SMILES for N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is C=CCOc1c(Br)cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1OCC.

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

The InChIKey is NXYKKCOUWXEBQP-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H20BrClN2O4S2/c1-4-8-31-20-16(24)10-14(11-18(20)30-5-2)12-19-22(29)27(23(32)33-19)26-21(28)15-7-6-13(3)9-17(15)25/h4,6-7,9-12H,1,5,8H2,2-3H3,(H,26,28)/b19-12+.

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

N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide has a molecular weight of 567.91 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 126147736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).