3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid

C13H12ClN3O3 — CID 135544563

IUPAC3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid
SMILESO=C(O)CC/N=C1\NC(=O)/C(=C/c2ccccc2Cl)N1
InChIInChI=1S/C13H12ClN3O3/c14-9-4-2-1-3-8(9)7-10-12(20)17-13(16-10)15-6-5-11(18)19/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,17,20)/b10-7-
InChIKeyPTFOAEYJSFRYQU-YFHOEESVSA-N
MW293.71 g/mol
LogP1.23
Rot. Bonds4

About 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid

3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid (PubChem CID 135544563) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid
PubChem CID135544563
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid
SMILESO=C(O)CC/N=C1\NC(=O)/C(=C/c2ccccc2Cl)N1
InChIInChI=1S/C13H12ClN3O3/c14-9-4-2-1-3-8(9)7-10-12(20)17-13(16-10)15-6-5-11(18)19/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,17,20)/b10-7-
InChIKeyPTFOAEYJSFRYQU-YFHOEESVSA-N
XLogP1.23
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(5Z)-5-[(2-chlorophenyl)methylidene]-2-(2,4-dichlorophenyl)iminoimidazolidin-4-one
CID 135499613
(5E)-2-[(4-chlorophenyl)methylimino]-5-[(2,6-dichlorophenyl)methylidene]imidazolidin-4-one
CID 135470417
4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid
CID 177480128
(5E)-3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]imidazolidine-2,4-dione
CID 6433059
(5E)-5-[(2-chlorophenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 137223035
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126110932
3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508216
4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid
CID 135498939
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid
CID 708632
(5E)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5463400
2-[(4E)-4-[(2-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124661169

Frequently Asked Questions

What is the IUPAC name of 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid?
The IUPAC name of 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid (CID 135544563) is 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid?
The canonical SMILES for 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid is O=C(O)CC/N=C1\NC(=O)/C(=C/c2ccccc2Cl)N1.
What is the InChIKey of 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid?
The InChIKey is PTFOAEYJSFRYQU-YFHOEESVSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-9-4-2-1-3-8(9)7-10-12(20)17-13(16-10)15-6-5-11(18)19/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,17,20)/b10-7-.
What are the key properties of 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid?
3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid has a molecular weight of 293.71 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]propanoic acid is sourced from PubChem (CID 135544563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).