[3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate

C33H44I3N3O3S — CID 143537014

About [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate

[3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate (PubChem CID 143537014) has the molecular formula C33H44I3N3O3S and a molecular weight of 943.51 g/mol. Its IUPAC name is [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate
• PubChem CID: 143537014
• Molecular Formula: C33H44I3N3O3S
• Molecular Weight: 943.51 g/mol
• Exact Mass: 943.02
• IUPAC Name: [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate
• SMILES: C=Ic1sc(N(COC(=O)C(C)(C)C)c2ccc(OCCCCCCCC)c(C(C)(I=C)I=C)c2)nc1-c1cccnc1
• InChI: InChI=1S/C33H44I3N3O3S/c1-9-10-11-12-13-14-20-41-27-18-17-25(21-26(27)33(5,35-7)36-8)39(23-42-30(40)32(2,3)4)31-38-28(29(34-6)43-31)24-16-15-19-37-22-24/h15-19,21-22H,6-14,20,23H2,1-5H3
• InChIKey: PMEDOUZOTHDCKY-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.51
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate (CID 143537014) is [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate is C=Ic1sc(N(COC(=O)C(C)(C)C)c2ccc(OCCCCCCCC)c(C(C)(I=C)I=C)c2)nc1-c1cccnc1.

What is the InChIKey of [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate?

The InChIKey is PMEDOUZOTHDCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44I3N3O3S/c1-9-10-11-12-13-14-20-41-27-18-17-25(21-26(27)33(5,35-7)36-8)39(23-42-30(40)32(2,3)4)31-38-28(29(34-6)43-31)24-16-15-19-37-22-24/h15-19,21-22H,6-14,20,23H2,1-5H3.

What are the key properties of [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate?

[3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate has a molecular weight of 943.51 g/mol, XLogP of 10.18, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 143537014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).