3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid

C22H18N4O3S — CID 12005474

IUPAC3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1
InChIInChI=1S/C22H18N4O3S/c27-19(28)11-12-25-14-16(20(24-25)15-7-3-1-4-8-15)13-18-21(29)26(22(30)23-18)17-9-5-2-6-10-17/h1-10,13-14H,11-12H2,(H,23,30)(H,27,28)/b18-13+
InChIKeyGJQORAXZUHUMLO-QGOAFFKASA-N
MW418.48 g/mol
LogP3.29
Rot. Bonds6

About 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid

3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid (PubChem CID 12005474) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
PubChem CID12005474
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1
InChIInChI=1S/C22H18N4O3S/c27-19(28)11-12-25-14-16(20(24-25)15-7-3-1-4-8-15)13-18-21(29)26(22(30)23-18)17-9-5-2-6-10-17/h1-10,13-14H,11-12H2,(H,23,30)(H,27,28)/b18-13+
InChIKeyGJQORAXZUHUMLO-QGOAFFKASA-N
XLogP3.29
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid (CID 12005474) is 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The InChIKey is GJQORAXZUHUMLO-QGOAFFKASA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-19(28)11-12-25-14-16(20(24-25)15-7-3-1-4-8-15)13-18-21(29)26(22(30)23-18)17-9-5-2-6-10-17/h1-10,13-14H,11-12H2,(H,23,30)(H,27,28)/b18-13+.
What are the key properties of 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid has a molecular weight of 418.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 12005474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).