2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid

C14H13N3O4 — CID 137350180

IUPAC2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
SMILES[H]/N=C(\C)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O
InChIInChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+
InChIKeyFSJJUXNBJXUIPS-HUYCBWRHSA-N
MW287.27 g/mol
LogP1.10
Rot. Bonds4

About 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid

2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid (PubChem CID 137350180) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
PubChem CID137350180
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
SMILES[H]/N=C(\C)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O
InChIInChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+
InChIKeyFSJJUXNBJXUIPS-HUYCBWRHSA-N
XLogP1.10
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid
CID 137349808
4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447285
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181
4-((4-Chlorophenyl)methylene)-5-oxo-2-selenoxo-1-imidazolidineacetic acid
CID 6435390
(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
CID 102017980
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-dimethyl(213C)imidazol-4-one
CID 101181572
(3Z)-1-hydroxy-3-[(4-hydroxyphenyl)methylidene]-5-methylpyrazine-2,6-dione
CID 102336927
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-[(E)-prop-1-enyl]imidazol-4-one
CID 70809012
tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475652
4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447270
ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 14176152

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid?
The IUPAC name of 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid (CID 137350180) is 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid is [H]/N=C(\C)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid?
The InChIKey is FSJJUXNBJXUIPS-HUYCBWRHSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+.
What are the key properties of 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid?
2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid has a molecular weight of 287.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid is sourced from PubChem (CID 137350180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).