3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid

C20H18N2O3S — CID 53270288

IUPAC3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
SMILESCc1ccc(/C=C2\N=C(SCCC(=O)O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18N2O3S/c1-14-7-9-15(10-8-14)13-17-19(25)22(16-5-3-2-4-6-16)20(21-17)26-12-11-18(23)24/h2-10,13H,11-12H2,1H3,(H,23,24)/b17-13-
InChIKeyBVUIXUSEEJYPJX-LGMDPLHJSA-N
MW366.44 g/mol
LogP3.95
Rot. Bonds5

About 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid

3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid (PubChem CID 53270288) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
PubChem CID53270288
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
SMILESCc1ccc(/C=C2\N=C(SCCC(=O)O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18N2O3S/c1-14-7-9-15(10-8-14)13-17-19(25)22(16-5-3-2-4-6-16)20(21-17)26-12-11-18(23)24/h2-10,13H,11-12H2,1H3,(H,23,24)/b17-13-
InChIKeyBVUIXUSEEJYPJX-LGMDPLHJSA-N
XLogP3.95
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid (CID 53270288) is 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid is Cc1ccc(/C=C2\N=C(SCCC(=O)O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid?
The InChIKey is BVUIXUSEEJYPJX-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-14-7-9-15(10-8-14)13-17-19(25)22(16-5-3-2-4-6-16)20(21-17)26-12-11-18(23)24/h2-10,13H,11-12H2,1H3,(H,23,24)/b17-13-.
What are the key properties of 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid?
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid has a molecular weight of 366.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 53270288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).