4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

C16H13N3O4 — CID 171132211

IUPAC4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)N1C
InChIInChI=1S/C16H13N3O4/c1-19-12(14(20)18-16(19)17)8-11-6-7-13(23-11)9-2-4-10(5-3-9)15(21)22/h2-8H,1H3,(H,21,22)(H2,17,18,20)
InChIKeyHANBQILXQOXFHY-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.98
Rot. Bonds3

About 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 171132211) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID171132211
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)N1C
InChIInChI=1S/C16H13N3O4/c1-19-12(14(20)18-16(19)17)8-11-6-7-13(23-11)9-2-4-10(5-3-9)15(21)22/h2-8H,1H3,(H,21,22)(H2,17,18,20)
InChIKeyHANBQILXQOXFHY-UHFFFAOYSA-N
XLogP1.98
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2844127
4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1227038
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 6196566
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
4-[5-[(Z)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1362314
4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 1214196
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
CID 6890370
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 171132211) is 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is [H]/N=C1\NC(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)N1C.
What is the InChIKey of 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is HANBQILXQOXFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-19-12(14(20)18-16(19)17)8-11-6-7-13(23-11)9-2-4-10(5-3-9)15(21)22/h2-8H,1H3,(H,21,22)(H2,17,18,20).
What are the key properties of 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 171132211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).