(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

C21H20BrClN2O3S — CID 126097993

About (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126097993) has the molecular formula C21H20BrClN2O3S and a molecular weight of 495.83 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126097993
• Molecular Formula: C21H20BrClN2O3S
• Molecular Weight: 495.83 g/mol
• Exact Mass: 494.01
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C21H20BrClN2O3S/c1-3-9-25-20(27)18(29-21(25)24-15-7-5-14(23)6-8-15)12-13-10-16(22)19(26)17(11-13)28-4-2/h5-8,10-12,26H,3-4,9H2,1-2H3/b18-12-,24-21+
• InChIKey: QWDICKATPXOKEP-FKHPOCDDSA-N
• XLogP: 6.22
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.83
LogP ≤ 5	6.22
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 (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 126097993) is (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)S/C1=N/c1ccc(Cl)cc1.

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

The InChIKey is QWDICKATPXOKEP-FKHPOCDDSA-N. The full InChI is InChI=1S/C21H20BrClN2O3S/c1-3-9-25-20(27)18(29-21(25)24-15-7-5-14(23)6-8-15)12-13-10-16(22)19(26)17(11-13)28-4-2/h5-8,10-12,26H,3-4,9H2,1-2H3/b18-12-,24-21+.

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

(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 495.83 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126097993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).