[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

C22H21ClN2O5S — CID 46646474

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-13-20(31-19(24-13)12-29-18-8-4-15(23)5-9-18)22(27)30-14(2)21(26)25-16-6-10-17(28-3)11-7-16/h4-11,14H,12H2,1-3H3,(H,25,26)
InChIKeyAYPSQTQZDOFNOP-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.88
Rot. Bonds8

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46646474) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46646474
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-13-20(31-19(24-13)12-29-18-8-4-15(23)5-9-18)22(27)30-14(2)21(26)25-16-6-10-17(28-3)11-7-16/h4-11,14H,12H2,1-3H3,(H,25,26)
InChIKeyAYPSQTQZDOFNOP-UHFFFAOYSA-N
XLogP4.88
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42922482
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449738
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449679
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 43042733
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449617
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
N-(4-methoxyphenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935560
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2502378
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46646408
N-(4-chlorophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2789590
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 51962865

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 46646474) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is AYPSQTQZDOFNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-13-20(31-19(24-13)12-29-18-8-4-15(23)5-9-18)22(27)30-14(2)21(26)25-16-6-10-17(28-3)11-7-16/h4-11,14H,12H2,1-3H3,(H,25,26).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 460.94 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46646474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).