[(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

C20H20FN3O4S — CID 8948430

IUPAC[(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
SMILESC=CCNC(=O)[C@@H](C)OC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C20H20FN3O4S/c1-4-11-22-19(27)13(2)28-18(26)10-9-15-12-29-20(23-15)24(14(3)25)17-8-6-5-7-16(17)21/h4-10,12-13H,1,11H2,2-3H3,(H,22,27)/b10-9+/t13-/m1/s1
InChIKeyAUDOEQMEVGUVMO-WTNCMQEWSA-N
MW417.46 g/mol
LogP3.21
Rot. Bonds8

About [(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

[(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 (PubChem CID 8948430) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID8948430
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name[(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
SMILESC=CCNC(=O)[C@@H](C)OC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C20H20FN3O4S/c1-4-11-22-19(27)13(2)28-18(26)10-9-15-12-29-20(23-15)24(14(3)25)17-8-6-5-7-16(17)21/h4-10,12-13H,1,11H2,2-3H3,(H,22,27)/b10-9+/t13-/m1/s1
InChIKeyAUDOEQMEVGUVMO-WTNCMQEWSA-N
XLogP3.21
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8639812
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
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
4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide
CID 38255152
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
CID 46813468

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCNC(=O)[C@@H](C)OC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1.
What is the InChIKey of [(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?
The InChIKey is AUDOEQMEVGUVMO-WTNCMQEWSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-4-11-22-19(27)13(2)28-18(26)10-9-15-12-29-20(23-15)24(14(3)25)17-8-6-5-7-16(17)21/h4-10,12-13H,1,11H2,2-3H3,(H,22,27)/b10-9+/t13-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 417.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 8948430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).