2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile

C20H14BrI2N3O2S — CID 137021437

About 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile

2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile (PubChem CID 137021437) has the molecular formula C20H14BrI2N3O2S and a molecular weight of 694.13 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile
• PubChem CID: 137021437
• Molecular Formula: C20H14BrI2N3O2S
• Molecular Weight: 694.13 g/mol
• Exact Mass: 692.81
• IUPAC Name: 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile
• SMILES: Cc1cc(/N=C2\NC(=O)/C(=C/c3cc(I)c(OCC#N)c(I)c3)S2)cc(C)c1Br
• InChI: InChI=1S/C20H14BrI2N3O2S/c1-10-5-13(6-11(2)17(10)21)25-20-26-19(27)16(29-20)9-12-7-14(22)18(15(23)8-12)28-4-3-24/h5-9H,4H2,1-2H3,(H,25,26,27)/b16-9-
• InChIKey: OKNRJKJHYXTUJY-SXGWCWSVSA-N
• XLogP: 6.07
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.13
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile?

The IUPAC name of 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile (CID 137021437) is 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile is Cc1cc(/N=C2\NC(=O)/C(=C/c3cc(I)c(OCC#N)c(I)c3)S2)cc(C)c1Br.

What is the InChIKey of 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile?

The InChIKey is OKNRJKJHYXTUJY-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H14BrI2N3O2S/c1-10-5-13(6-11(2)17(10)21)25-20-26-19(27)16(29-20)9-12-7-14(22)18(15(23)8-12)28-4-3-24/h5-9H,4H2,1-2H3,(H,25,26,27)/b16-9-.

What are the key properties of 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile?

2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile has a molecular weight of 694.13 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile is sourced from PubChem (CID 137021437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).