[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate

C19H20FN3O4S — CID 8639812

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
SMILESCCNC(=O)[C@H](C)OC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C19H20FN3O4S/c1-4-21-18(26)12(2)27-17(25)10-9-14-11-28-19(22-14)23(13(3)24)16-8-6-5-7-15(16)20/h5-12H,4H2,1-3H3,(H,21,26)/b10-9+/t12-/m0/s1
InChIKeyCXSHLYCDEHFFPD-VMPCVLLUSA-N
MW405.45 g/mol
LogP3.05
Rot. Bonds7

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 8639812) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID8639812
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
SMILESCCNC(=O)[C@H](C)OC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C19H20FN3O4S/c1-4-21-18(26)12(2)27-17(25)10-9-14-11-28-19(22-14)23(13(3)24)16-8-6-5-7-15(16)20/h5-12H,4H2,1-3H3,(H,21,26)/b10-9+/t12-/m0/s1
InChIKeyCXSHLYCDEHFFPD-VMPCVLLUSA-N
XLogP3.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8948430
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 31541973
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 55751115
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
CID 55589046
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
CID 46813468
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 36860768

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate (CID 8639812) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate is CCNC(=O)[C@H](C)OC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is CXSHLYCDEHFFPD-VMPCVLLUSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-4-21-18(26)12(2)27-17(25)10-9-14-11-28-19(22-14)23(13(3)24)16-8-6-5-7-15(16)20/h5-12H,4H2,1-3H3,(H,21,26)/b10-9+/t12-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 405.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 8639812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).