2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid

C15H14N4O5 — CID 6491963

IUPAC2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESCn1c(=O)n(C)c2cc(/C=C3/NC(=O)N(CC(=O)O)C3=O)ccc21
InChIInChI=1S/C15H14N4O5/c1-17-10-4-3-8(6-11(10)18(2)15(17)24)5-9-13(22)19(7-12(20)21)14(23)16-9/h3-6H,7H2,1-2H3,(H,16,23)(H,20,21)/b9-5+
InChIKeyXWPYAJFOXCQESP-WEVVVXLNSA-N
MW330.30 g/mol
LogP-0.15
Rot. Bonds3

About 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid

2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 6491963) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID6491963
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESCn1c(=O)n(C)c2cc(/C=C3/NC(=O)N(CC(=O)O)C3=O)ccc21
InChIInChI=1S/C15H14N4O5/c1-17-10-4-3-8(6-11(10)18(2)15(17)24)5-9-13(22)19(7-12(20)21)14(23)16-9/h3-6H,7H2,1-2H3,(H,16,23)(H,20,21)/b9-5+
InChIKeyXWPYAJFOXCQESP-WEVVVXLNSA-N
XLogP-0.15
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126236781
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916
2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126257287
2-[4-[(4-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 78415108
2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124664677
2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 54409679
3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3458381
(5E)-5-benzylidene-3-phenacylimidazolidine-2,4-dione
CID 177488195
2-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 7457894
5-[(4-methoxyphenyl)methylidene]-3-(2-oxopropyl)imidazolidine-2,4-dione
CID 139624764
1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one
CID 74041276

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 6491963) is 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid is Cn1c(=O)n(C)c2cc(/C=C3/NC(=O)N(CC(=O)O)C3=O)ccc21.
What is the InChIKey of 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is XWPYAJFOXCQESP-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-17-10-4-3-8(6-11(10)18(2)15(17)24)5-9-13(22)19(7-12(20)21)14(23)16-9/h3-6H,7H2,1-2H3,(H,16,23)(H,20,21)/b9-5+.
What are the key properties of 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 330.30 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 6491963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).