ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

C17H18F2N2O4S2 — CID 8546606

IUPACethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(S[C@H](C)C(=O)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C17H18F2N2O4S2/c1-3-24-14(22)8-11-9-26-17(20-11)27-10(2)15(23)21-12-6-4-5-7-13(12)25-16(18)19/h4-7,9-10,16H,3,8H2,1-2H3,(H,21,23)/t10-/m1/s1
InChIKeyRYXFWAWUKKWAMP-SNVBAGLBSA-N
MW416.47 g/mol
LogP3.97
Rot. Bonds9

About ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8546606) has the molecular formula C17H18F2N2O4S2 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID8546606
Molecular FormulaC17H18F2N2O4S2
Molecular Weight416.47 g/mol
Exact Mass416.07
IUPAC Nameethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(S[C@H](C)C(=O)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C17H18F2N2O4S2/c1-3-24-14(22)8-11-9-26-17(20-11)27-10(2)15(23)21-12-6-4-5-7-13(12)25-16(18)19/h4-7,9-10,16H,3,8H2,1-2H3,(H,21,23)/t10-/m1/s1
InChIKeyRYXFWAWUKKWAMP-SNVBAGLBSA-N
XLogP3.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8546606) is ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(S[C@H](C)C(=O)Nc2ccccc2OC(F)F)n1.
What is the InChIKey of ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is RYXFWAWUKKWAMP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18F2N2O4S2/c1-3-24-14(22)8-11-9-26-17(20-11)27-10(2)15(23)21-12-6-4-5-7-13(12)25-16(18)19/h4-7,9-10,16H,3,8H2,1-2H3,(H,21,23)/t10-/m1/s1.
What are the key properties of ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 416.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8546606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).