[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C21H18F2N2O4S2 — CID 55522849

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccccc1SCc1cscn1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H18F2N2O4S2/c1-13(19(26)25-16-7-3-4-8-17(16)29-21(22)23)28-20(27)15-6-2-5-9-18(15)31-11-14-10-30-12-24-14/h2-10,12-13,21H,11H2,1H3,(H,25,26)
InChIKeyMLKIIDWEEJUTHT-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.22
Rot. Bonds9

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 55522849) has the molecular formula C21H18F2N2O4S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID55522849
Molecular FormulaC21H18F2N2O4S2
Molecular Weight464.52 g/mol
Exact Mass464.07
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccccc1SCc1cscn1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H18F2N2O4S2/c1-13(19(26)25-16-7-3-4-8-17(16)29-21(22)23)28-20(27)15-6-2-5-9-18(15)31-11-14-10-30-12-24-14/h2-10,12-13,21H,11H2,1H3,(H,25,26)
InChIKeyMLKIIDWEEJUTHT-UHFFFAOYSA-N
XLogP5.22
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

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Related Compounds

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420787
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18229352
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155278
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30604792
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938895
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938894
[(2R)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)acetate
CID 97239064
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 55463388
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 55424165
N-(5-fluoro-2-methylphenyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55528362

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 55522849) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CC(OC(=O)c1ccccc1SCc1cscn1)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is MLKIIDWEEJUTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S2/c1-13(19(26)25-16-7-3-4-8-17(16)29-21(22)23)28-20(27)15-6-2-5-9-18(15)31-11-14-10-30-12-24-14/h2-10,12-13,21H,11H2,1H3,(H,25,26).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 464.52 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55522849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).