2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid

C20H17N3O5 — CID 102287431

IUPAC2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H17N3O5/c1-23-19(26)15(8-13-4-7-16-17(9-13)28-11-27-16)22-20(23)21-14-5-2-12(3-6-14)10-18(24)25/h2-9H,10-11H2,1H3,(H,21,22)(H,24,25)/b15-8-
InChIKeyBZIVFWUQUQPVRS-NVNXTCNLSA-N
MW379.37 g/mol
LogP2.32
Rot. Bonds4

About 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid

2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid (PubChem CID 102287431) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid
PubChem CID102287431
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H17N3O5/c1-23-19(26)15(8-13-4-7-16-17(9-13)28-11-27-16)22-20(23)21-14-5-2-12(3-6-14)10-18(24)25/h2-9H,10-11H2,1H3,(H,21,22)(H,24,25)/b15-8-
InChIKeyBZIVFWUQUQPVRS-NVNXTCNLSA-N
XLogP2.32
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide
CID 6054669
(5Z)-2-anilino-5-[(4-methoxyphenyl)methylidene]-3-methylimidazol-4-one
CID 13436397
(6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione
CID 6035335
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87048159
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
5-[3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-carboxyphenolate
CID 54684006

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid (CID 102287431) is 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid is CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid?
The InChIKey is BZIVFWUQUQPVRS-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-23-19(26)15(8-13-4-7-16-17(9-13)28-11-27-16)22-20(23)21-14-5-2-12(3-6-14)10-18(24)25/h2-9H,10-11H2,1H3,(H,21,22)(H,24,25)/b15-8-.
What are the key properties of 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid?
2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid has a molecular weight of 379.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 102287431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).