[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C21H18F2N2O4S — CID 46646820

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2cccc(C(=O)OC(C)C(=O)Nc3cc(F)ccc3F)c2)cs1
InChIInChI=1S/C21H18F2N2O4S/c1-12(20(26)25-19-9-15(22)6-7-18(19)23)29-21(27)14-4-3-5-17(8-14)28-10-16-11-30-13(2)24-16/h3-9,11-12H,10H2,1-2H3,(H,25,26)
InChIKeyUWSPUNXXSJTRIG-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.49
Rot. Bonds7

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 46646820) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID46646820
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2cccc(C(=O)OC(C)C(=O)Nc3cc(F)ccc3F)c2)cs1
InChIInChI=1S/C21H18F2N2O4S/c1-12(20(26)25-19-9-15(22)6-7-18(19)23)29-21(27)14-4-3-5-17(8-14)28-10-16-11-30-13(2)24-16/h3-9,11-12H,10H2,1-2H3,(H,25,26)
InChIKeyUWSPUNXXSJTRIG-UHFFFAOYSA-N
XLogP4.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451401
N-(2-fluorophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 17486337
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731955
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451657
N-[1-(4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46643901
ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890406
N-[1-(3,4-difluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46643860
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55516623
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(1H-pyrazol-5-yl)benzamide
CID 47835663
(E)-N-(2,4-difluorophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591141
3-[[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]butanoic acid
CID 119221411

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 46646820) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2cccc(C(=O)OC(C)C(=O)Nc3cc(F)ccc3F)c2)cs1.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is UWSPUNXXSJTRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c1-12(20(26)25-19-9-15(22)6-7-18(19)23)29-21(27)14-4-3-5-17(8-14)28-10-16-11-30-13(2)24-16/h3-9,11-12H,10H2,1-2H3,(H,25,26).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 432.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 46646820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).