(3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

C19H16INO3S — CID 16572622

IUPAC(3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)Oc3cccc(I)c3)cs2)cc1
InChIInChI=1S/C19H16INO3S/c1-13-5-7-16(8-6-13)23-11-18-21-15(12-25-18)10-19(22)24-17-4-2-3-14(20)9-17/h2-9,12H,10-11H2,1H3
InChIKeyJFWBBQNHDQIIMV-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.78
Rot. Bonds6

About (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

(3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 16572622) has the molecular formula C19H16INO3S and a molecular weight of 465.31 g/mol. Its IUPAC name is (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID16572622
Molecular FormulaC19H16INO3S
Molecular Weight465.31 g/mol
Exact Mass464.99
IUPAC Name(3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)Oc3cccc(I)c3)cs2)cc1
InChIInChI=1S/C19H16INO3S/c1-13-5-7-16(8-6-13)23-11-18-21-15(12-25-18)10-19(22)24-17-4-2-3-14(20)9-17/h2-9,12H,10-11H2,1H3
InChIKeyJFWBBQNHDQIIMV-UHFFFAOYSA-N
XLogP4.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745420
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
(5-fluoro-2-methoxyphenyl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55477220
[(4S)-1,2-oxazolidin-4-yl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 122140455
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 26989096
N-(3-cyanophenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 60615429
[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 127501309
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 111543162
N-[3-(methylamino)propyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119432048
N-[2-(ethylamino)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119507257
3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 119232998

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 16572622) is (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is Cc1ccc(OCc2nc(CC(=O)Oc3cccc(I)c3)cs2)cc1.
What is the InChIKey of (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is JFWBBQNHDQIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16INO3S/c1-13-5-7-16(8-6-13)23-11-18-21-15(12-25-18)10-19(22)24-17-4-2-3-14(20)9-17/h2-9,12H,10-11H2,1H3.
What are the key properties of (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
(3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 465.31 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16572622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).