(E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

C19H16FN3O7S — CID 68746858

IUPAC(E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cn(S(=O)(=O)c2ccoc2)c(-c2ccccc2F)n1
InChIInChI=1S/C19H16FN3O7S/c1-21-19(30-17(26)7-6-16(24)25)15-10-23(31(27,28)12-8-9-29-11-12)18(22-15)13-4-2-3-5-14(13)20/h2-11,19,21H,1H3,(H,24,25)/b7-6+
InChIKeyBFURBGJXRFVQLM-VOTSOKGWSA-N
MW449.42 g/mol
LogP1.92
Rot. Bonds8

About (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

(E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 68746858) has the molecular formula C19H16FN3O7S and a molecular weight of 449.42 g/mol. Its IUPAC name is (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
PubChem CID68746858
Molecular FormulaC19H16FN3O7S
Molecular Weight449.42 g/mol
Exact Mass449.07
IUPAC Name(E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cn(S(=O)(=O)c2ccoc2)c(-c2ccccc2F)n1
InChIInChI=1S/C19H16FN3O7S/c1-21-19(30-17(26)7-6-16(24)25)15-10-23(31(27,28)12-8-9-29-11-12)18(22-15)13-4-2-3-5-14(13)20/h2-11,19,21H,1H3,(H,24,25)/b7-6+
InChIKeyBFURBGJXRFVQLM-VOTSOKGWSA-N
XLogP1.92
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 68746858) is (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cn(S(=O)(=O)c2ccoc2)c(-c2ccccc2F)n1.
What is the InChIKey of (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is BFURBGJXRFVQLM-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16FN3O7S/c1-21-19(30-17(26)7-6-16(24)25)15-10-23(31(27,28)12-8-9-29-11-12)18(22-15)13-4-2-3-5-14(13)20/h2-11,19,21H,1H3,(H,24,25)/b7-6+.
What are the key properties of (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 449.42 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68746858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).