[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

C17H17FN2O5S — CID 8974036

IUPAC[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C17H17FN2O5S/c1-11(16(23)19-8-9-20-14(21)10-26-17(20)24)25-15(22)7-6-12-4-2-3-5-13(12)18/h2-7,11H,8-10H2,1H3,(H,19,23)/b7-6+/t11-/m0/s1
InChIKeyJQGAKKHLWHAZRZ-MLRMMBSGSA-N
MW380.40 g/mol
LogP1.58
Rot. Bonds7

About [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 8974036) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID8974036
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Name[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C17H17FN2O5S/c1-11(16(23)19-8-9-20-14(21)10-26-17(20)24)25-15(22)7-6-12-4-2-3-5-13(12)18/h2-7,11H,8-10H2,1H3,(H,19,23)/b7-6+/t11-/m0/s1
InChIKeyJQGAKKHLWHAZRZ-MLRMMBSGSA-N
XLogP1.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308241
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387298
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 46622786
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310115
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309642
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485324
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061153
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973937
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732620
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731192
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9248801

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 8974036) is [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is JQGAKKHLWHAZRZ-MLRMMBSGSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c1-11(16(23)19-8-9-20-14(21)10-26-17(20)24)25-15(22)7-6-12-4-2-3-5-13(12)18/h2-7,11H,8-10H2,1H3,(H,19,23)/b7-6+/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8974036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).