(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid

C19H14F4N2O4S — CID 18896756

IUPAC(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C19H14F4N2O4S/c1-9(19(29)25-18-16(22)12(20)8-13(21)17(18)23)30-11-4-2-3-10(7-11)24-14(26)5-6-15(27)28/h2-9H,1H3,(H,24,26)(H,25,29)(H,27,28)/b6-5+
InChIKeyCFNBQYMLSYQUPM-AATRIKPKSA-N
MW442.39 g/mol
LogP3.94
Rot. Bonds7

About (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid

(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid (PubChem CID 18896756) has the molecular formula C19H14F4N2O4S and a molecular weight of 442.39 g/mol. Its IUPAC name is (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
PubChem CID18896756
Molecular FormulaC19H14F4N2O4S
Molecular Weight442.39 g/mol
Exact Mass442.06
IUPAC Name(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C19H14F4N2O4S/c1-9(19(29)25-18-16(22)12(20)8-13(21)17(18)23)30-11-4-2-3-10(7-11)24-14(26)5-6-15(27)28/h2-9H,1H3,(H,24,26)(H,25,29)(H,27,28)/b6-5+
InChIKeyCFNBQYMLSYQUPM-AATRIKPKSA-N
XLogP3.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896714
6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896180
(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896765
(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896730
(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18895334
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267076
N-(3-chloro-4-fluorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901803
N-(3,5-dimethylphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901816
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311705
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798
(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 22785024
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 23098353

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid (CID 18896756) is (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid is CC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The InChIKey is CFNBQYMLSYQUPM-AATRIKPKSA-N. The full InChI is InChI=1S/C19H14F4N2O4S/c1-9(19(29)25-18-16(22)12(20)8-13(21)17(18)23)30-11-4-2-3-10(7-11)24-14(26)5-6-15(27)28/h2-9H,1H3,(H,24,26)(H,25,29)(H,27,28)/b6-5+.
What are the key properties of (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid has a molecular weight of 442.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 18896756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).