(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one

C24H15BrCl2I2N2O2S — CID 126026841

About (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 126026841) has the molecular formula C24H15BrCl2I2N2O2S and a molecular weight of 800.08 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 126026841
• Molecular Formula: C24H15BrCl2I2N2O2S
• Molecular Weight: 800.08 g/mol
• Exact Mass: 797.75
• IUPAC Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3Cl)c(I)c2)S/C1=N/c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C24H15BrCl2I2N2O2S/c1-31-23(32)21(34-24(31)30-15-6-7-16(25)18(27)11-15)10-13-8-19(28)22(20(29)9-13)33-12-14-4-2-3-5-17(14)26/h2-11H,12H2,1H3/b21-10-,30-24+
• InChIKey: NFVIQFXBFUFTMY-VSAOZENNSA-N
• XLogP: 8.78
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.08
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 126026841) is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3Cl)c(I)c2)S/C1=N/c1ccc(Br)c(Cl)c1.

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

The InChIKey is NFVIQFXBFUFTMY-VSAOZENNSA-N. The full InChI is InChI=1S/C24H15BrCl2I2N2O2S/c1-31-23(32)21(34-24(31)30-15-6-7-16(25)18(27)11-15)10-13-8-19(28)22(20(29)9-13)33-12-14-4-2-3-5-17(14)26/h2-11H,12H2,1H3/b21-10-,30-24+.

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

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 800.08 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126026841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).