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

C19H16BrClN2OS — CID 126093479

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

(5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126093479) has the molecular formula C19H16BrClN2OS and a molecular weight of 435.77 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126093479
• Molecular Formula: C19H16BrClN2OS
• Molecular Weight: 435.77 g/mol
• Exact Mass: 433.99
• IUPAC Name: (5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C19H16BrClN2OS/c1-2-10-23-18(24)17(12-13-4-3-5-14(20)11-13)25-19(23)22-16-8-6-15(21)7-9-16/h3-9,11-12H,2,10H2,1H3/b17-12-,22-19+
• InChIKey: AQGNBVQOZABVKL-UKUDRTMLSA-N
• XLogP: 6.12
• TPSA: 32.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.77
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 126093479) is (5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N/c1ccc(Cl)cc1.

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

The InChIKey is AQGNBVQOZABVKL-UKUDRTMLSA-N. The full InChI is InChI=1S/C19H16BrClN2OS/c1-2-10-23-18(24)17(12-13-4-3-5-14(20)11-13)25-19(23)22-16-8-6-15(21)7-9-16/h3-9,11-12H,2,10H2,1H3/b17-12-,22-19+.

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

(5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 435.77 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126093479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).