(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid

C8H9F3N2O4S — CID 106429706

IUPAC(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)18-4-3-12-7(17)13-5(14)1-2-6(15)16/h1-2H,3-4H2,(H,15,16)(H2,12,13,14,17)/b2-1+
InChIKeyQYCZCZQWPCOYOR-OWOJBTEDSA-N
MW286.23 g/mol
LogP0.71
Rot. Bonds5

About (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid

(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid (PubChem CID 106429706) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid
PubChem CID106429706
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)18-4-3-12-7(17)13-5(14)1-2-6(15)16/h1-2H,3-4H2,(H,15,16)(H2,12,13,14,17)/b2-1+
InChIKeyQYCZCZQWPCOYOR-OWOJBTEDSA-N
XLogP0.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid
CID 28746594
(E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 60892369
4-Oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid
CID 76988405
(E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid
CID 106294160
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
CID 106426748
2,3-Dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid
CID 106429714
(E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 115407543
(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid
CID 115520460
(E)-4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 116315660
(E)-4-oxo-4-(thiomorpholine-4-carbonylamino)but-2-enoic acid
CID 28787692
(E)-4-(2-methylsulfonylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 54934943
4-[(2-Methyl-3-methylsulfanylpropyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76996504

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid (CID 106429706) is (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCCSC(F)(F)F.
What is the InChIKey of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid?
The InChIKey is QYCZCZQWPCOYOR-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c9-8(10,11)18-4-3-12-7(17)13-5(14)1-2-6(15)16/h1-2H,3-4H2,(H,15,16)(H2,12,13,14,17)/b2-1+.
What are the key properties of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid?
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid has a molecular weight of 286.23 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid is sourced from PubChem (CID 106429706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).