(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one

C22H22BrClN2O3S — CID 126021040

About (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 126021040) has the molecular formula C22H22BrClN2O3S and a molecular weight of 509.85 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 126021040
• Molecular Formula: C22H22BrClN2O3S
• Molecular Weight: 509.85 g/mol
• Exact Mass: 508.02
• IUPAC Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)N(CC)C2=O)c(OCC)c1
• InChI: InChI=1S/C22H22BrClN2O3S/c1-4-26-21(27)20(30-22(26)25-15-8-10-17(23)18(24)12-15)11-14-7-9-16(28-5-2)13-19(14)29-6-3/h7-13H,4-6H2,1-3H3/b20-11-,25-22+
• InChIKey: PVPLEZJEMITUTF-FUYBOGSOSA-N
• XLogP: 6.52
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.85
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
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 (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 126021040) is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)N(CC)C2=O)c(OCC)c1.

What is the InChIKey of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The InChIKey is PVPLEZJEMITUTF-FUYBOGSOSA-N. The full InChI is InChI=1S/C22H22BrClN2O3S/c1-4-26-21(27)20(30-22(26)25-15-8-10-17(23)18(24)12-15)11-14-7-9-16(28-5-2)13-19(14)29-6-3/h7-13H,4-6H2,1-3H3/b20-11-,25-22+.

What are the key properties of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 509.85 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126021040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).