ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate

C24H27ClN2O5S — CID 138657450

IUPACethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2OC)n(C(C)C)c1C(OSC)c1ccc(Cl)cc1O
InChIInChI=1S/C24H27ClN2O5S/c1-6-31-24(29)20-21(22(32-33-5)16-12-11-15(25)13-18(16)28)27(14(2)3)23(26-20)17-9-7-8-10-19(17)30-4/h7-14,22,28H,6H2,1-5H3
InChIKeyALOIOXSTVVJXDL-UHFFFAOYSA-N
MW491.01 g/mol
LogP6.06
Rot. Bonds9

About ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate

ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate (PubChem CID 138657450) has the molecular formula C24H27ClN2O5S and a molecular weight of 491.01 g/mol. Its IUPAC name is ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate
PubChem CID138657450
Molecular FormulaC24H27ClN2O5S
Molecular Weight491.01 g/mol
Exact Mass490.13
IUPAC Nameethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2OC)n(C(C)C)c1C(OSC)c1ccc(Cl)cc1O
InChIInChI=1S/C24H27ClN2O5S/c1-6-31-24(29)20-21(22(32-33-5)16-12-11-15(25)13-18(16)28)27(14(2)3)23(26-20)17-9-7-8-10-19(17)30-4/h7-14,22,28H,6H2,1-5H3
InChIKeyALOIOXSTVVJXDL-UHFFFAOYSA-N
XLogP6.06
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[5-chloro-1-(2-hydroxyethyl)-6-oxo-3-pyridinyl]-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate
CID 159266373
ethyl 2-(2-methoxyphenyl)-5-(4-methylbenzoyl)-1-propan-2-ylimidazole-4-carboxylate
CID 144673461
5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 147365532
5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 159585192
5-(2-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 113366285
ethyl 6-[2-(5-chloro-2-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylate
CID 58838264
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate
CID 135979833
[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
CID 149172010
ethyl 3-amino-5-(5-chloro-2-methoxyphenyl)thiophene-2-carboxylate
CID 43155561
ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate
CID 158770465
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate (CID 138657450) is ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2OC)n(C(C)C)c1C(OSC)c1ccc(Cl)cc1O.
What is the InChIKey of ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate?
The InChIKey is ALOIOXSTVVJXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5S/c1-6-31-24(29)20-21(22(32-33-5)16-12-11-15(25)13-18(16)28)27(14(2)3)23(26-20)17-9-7-8-10-19(17)30-4/h7-14,22,28H,6H2,1-5H3.
What are the key properties of ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate?
ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate has a molecular weight of 491.01 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chloro-2-hydroxyphenyl)-methylsulfanyloxymethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 138657450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).