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

C23H21FN2O5S — CID 43042733

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1
InChIInChI=1S/C23H21FN2O5S/c1-13-21(32-20(25-13)12-30-19-10-6-17(24)7-11-19)23(29)31-15(3)22(28)26-18-8-4-16(5-9-18)14(2)27/h4-11,15H,12H2,1-3H3,(H,26,28)
InChIKeyJAPDHHWICWCHEG-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.56
Rot. Bonds8

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

[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 43042733) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID43042733
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1
InChIInChI=1S/C23H21FN2O5S/c1-13-21(32-20(25-13)12-30-19-10-6-17(24)7-11-19)23(29)31-15(3)22(28)26-18-8-4-16(5-9-18)14(2)27/h4-11,15H,12H2,1-3H3,(H,26,28)
InChIKeyJAPDHHWICWCHEG-UHFFFAOYSA-N
XLogP4.56
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46646474
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42922482
(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616472
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449738
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
2-[(4-fluorophenoxy)methyl]-N-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24639532
(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119368687

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 43042733) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JAPDHHWICWCHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-13-21(32-20(25-13)12-30-19-10-6-17(24)7-11-19)23(29)31-15(3)22(28)26-18-8-4-16(5-9-18)14(2)27/h4-11,15H,12H2,1-3H3,(H,26,28).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 43042733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).