2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide

C32H23F3INO3S — CID 143147394

About 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide

2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide (PubChem CID 143147394) has the molecular formula C32H23F3INO3S and a molecular weight of 685.51 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide
• PubChem CID: 143147394
• Molecular Formula: C32H23F3INO3S
• Molecular Weight: 685.51 g/mol
• Exact Mass: 685.04
• IUPAC Name: 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide
• SMILES: Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)I
• InChI: InChI=1S/C32H23F3INO3S/c1-20-17-26(15-16-27(20)40-18-28(36)38)39-19-29-37-30(23-11-13-25(14-12-23)32(33,34)35)31(41-29)24-9-7-22(8-10-24)21-5-3-2-4-6-21/h2-17H,18-19H2,1H3
• InChIKey: ZJZLJUQJXHUMBB-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 48.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.51
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide?

The IUPAC name of 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide (CID 143147394) is 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide.

What is the SMILES notation for 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide?

The canonical SMILES for 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide is Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)I.

What is the InChIKey of 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide?

The InChIKey is ZJZLJUQJXHUMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3INO3S/c1-20-17-26(15-16-27(20)40-18-28(36)38)39-19-29-37-30(23-11-13-25(14-12-23)32(33,34)35)31(41-29)24-9-7-22(8-10-24)21-5-3-2-4-6-21/h2-17H,18-19H2,1H3.

What are the key properties of 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide?

2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide has a molecular weight of 685.51 g/mol, XLogP of 9.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide is sourced from PubChem (CID 143147394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).