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

C23H24BrClN2O3S — CID 126087249

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

(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126087249) has the molecular formula C23H24BrClN2O3S and a molecular weight of 523.88 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126087249
• Molecular Formula: C23H24BrClN2O3S
• Molecular Weight: 523.88 g/mol
• Exact Mass: 522.04
• IUPAC Name: (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(OCC)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C23H24BrClN2O3S/c1-4-11-27-22(28)20(31-23(27)26-17-9-7-16(25)8-10-17)14-15-12-18(24)21(30-6-3)19(13-15)29-5-2/h7-10,12-14H,4-6,11H2,1-3H3/b20-14-,26-23+
• InChIKey: OHZURLPQIRNIMB-URWIEHKQSA-N
• XLogP: 6.91
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.88
LogP ≤ 5	6.91
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)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 126087249) is (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

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

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

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

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

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

(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 523.88 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126087249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).