methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate

C14H12ClFINO3S — CID 167519876

IUPACmethyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cl)sc1CCCOc1ccc(I)cc1F
InChIInChI=1S/C14H12ClFINO3S/c1-20-13(19)12-11(22-14(15)18-12)3-2-6-21-10-5-4-8(17)7-9(10)16/h4-5,7H,2-3,6H2,1H3
InChIKeyPRUBGXOEMYBEKH-UHFFFAOYSA-N
MW455.68 g/mol
LogP4.34
Rot. Bonds6

About methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate

methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate (PubChem CID 167519876) has the molecular formula C14H12ClFINO3S and a molecular weight of 455.68 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
PubChem CID167519876
Molecular FormulaC14H12ClFINO3S
Molecular Weight455.68 g/mol
Exact Mass454.93
IUPAC Namemethyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cl)sc1CCCOc1ccc(I)cc1F
InChIInChI=1S/C14H12ClFINO3S/c1-20-13(19)12-11(22-14(15)18-12)3-2-6-21-10-5-4-8(17)7-9(10)16/h4-5,7H,2-3,6H2,1H3
InChIKeyPRUBGXOEMYBEKH-UHFFFAOYSA-N
XLogP4.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.68
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate 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

ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 155593141
methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
CID 155592827
ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 170597145
2-chloro-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-5-propyl-1,3-thiazole
CID 167489516
methyl 3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate
CID 142574412
methyl 5-(3-methoxypropyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 126482957
ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 155592395
methyl 4-amino-3-chloro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate
CID 90440355
methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 155592645
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 175572804
methyl 3-chloro-5-fluoro-6-(4-iodophenyl)pyridine-2-carboxylate
CID 166584197

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate (CID 167519876) is methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Cl)sc1CCCOc1ccc(I)cc1F.
What is the InChIKey of methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PRUBGXOEMYBEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFINO3S/c1-20-13(19)12-11(22-14(15)18-12)3-2-6-21-10-5-4-8(17)7-9(10)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate?
methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 455.68 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167519876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).