2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid

C13H12N2O4S — CID 2892329

IUPAC2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C=C2NC(=S)NC2=O)cc1)C(=O)O
InChIInChI=1S/C13H12N2O4S/c1-7(12(17)18)19-9-4-2-8(3-5-9)6-10-11(16)15-13(20)14-10/h2-7H,1H3,(H,17,18)(H2,14,15,16,20)
InChIKeyMYZDUUGKTUGUIA-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.88
Rot. Bonds4

About 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid

2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 2892329) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
PubChem CID2892329
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C=C2NC(=S)NC2=O)cc1)C(=O)O
InChIInChI=1S/C13H12N2O4S/c1-7(12(17)18)19-9-4-2-8(3-5-9)6-10-11(16)15-13(20)14-10/h2-7H,1H3,(H,17,18)(H2,14,15,16,20)
InChIKeyMYZDUUGKTUGUIA-UHFFFAOYSA-N
XLogP0.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 963234
(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498485
2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 2897357
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892
5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 883209
methyl 4-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 6250967
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 676676
4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 744527
4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 2246952
(2R)-2-[4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2175777
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2059155

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid (CID 2892329) is 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid is CC(Oc1ccc(C=C2NC(=S)NC2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is MYZDUUGKTUGUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7(12(17)18)19-9-4-2-8(3-5-9)6-10-11(16)15-13(20)14-10/h2-7H,1H3,(H,17,18)(H2,14,15,16,20).
What are the key properties of 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 292.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 2892329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).