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

C17H18ClN3O5S — CID 55449738

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1sc(COc2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H18ClN3O5S/c1-9-14(16(23)26-10(2)15(22)21-17(24)19-3)27-13(20-9)8-25-12-6-4-11(18)5-7-12/h4-7,10H,8H2,1-3H3,(H2,19,21,22,24)
InChIKeyWJRFIHKMRSWATL-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.68
Rot. Bonds6

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

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55449738) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55449738
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1sc(COc2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H18ClN3O5S/c1-9-14(16(23)26-10(2)15(22)21-17(24)19-3)27-13(20-9)8-25-12-6-4-11(18)5-7-12/h4-7,10H,8H2,1-3H3,(H2,19,21,22,24)
InChIKeyWJRFIHKMRSWATL-UHFFFAOYSA-N
XLogP2.68
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449679
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46646474
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449617
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42922482
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 51962865
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46646408
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 43042733
4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980780
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 55449738) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1sc(COc2ccc(Cl)cc2)nc1C.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WJRFIHKMRSWATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-9-14(16(23)26-10(2)15(22)21-17(24)19-3)27-13(20-9)8-25-12-6-4-11(18)5-7-12/h4-7,10H,8H2,1-3H3,(H2,19,21,22,24).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55449738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).