(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C23H24BrClN2O3S — CID 137077215

About (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137077215) has the molecular formula C23H24BrClN2O3S and a molecular weight of 523.88 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137077215
• Molecular Formula: C23H24BrClN2O3S
• Molecular Weight: 523.88 g/mol
• Exact Mass: 522.04
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Br)c1O[C@H](C)CC
• InChI: InChI=1S/C23H24BrClN2O3S/c1-5-13(3)30-21-16(24)10-15(11-19(21)29-6-2)12-20-22(28)27-23(31-20)26-18-9-7-8-17(25)14(18)4/h7-13H,5-6H2,1-4H3,(H,26,27,28)/b20-12+/t13-/m1/s1
• InChIKey: HDLIPNYFRANCFO-HMHKGCENSA-N
• XLogP: 6.88
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.88
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137077215) is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Br)c1O[C@H](C)CC.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is HDLIPNYFRANCFO-HMHKGCENSA-N. The full InChI is InChI=1S/C23H24BrClN2O3S/c1-5-13(3)30-21-16(24)10-15(11-19(21)29-6-2)12-20-22(28)27-23(31-20)26-18-9-7-8-17(25)14(18)4/h7-13H,5-6H2,1-4H3,(H,26,27,28)/b20-12+/t13-/m1/s1.

What are the key properties of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 523.88 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137077215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).