3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid

C21H20N4O2S — CID 133221624

IUPAC3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid
SMILESCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C21H20N4O2S/c1-2-24-19(18(23-21(24)28)16-9-3-4-11-22-16)17-10-6-12-25(17)15-8-5-7-14(13-15)20(26)27/h3-13,18-19H,2H2,1H3,(H,23,28)(H,26,27)
InChIKeyMEIMHXFRTIFNKU-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.56
Rot. Bonds5

About 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid

3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid (PubChem CID 133221624) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid
PubChem CID133221624
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid
SMILESCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C21H20N4O2S/c1-2-24-19(18(23-21(24)28)16-9-3-4-11-22-16)17-10-6-12-25(17)15-8-5-7-14(13-15)20(26)27/h3-13,18-19H,2H2,1H3,(H,23,28)(H,26,27)
InChIKeyMEIMHXFRTIFNKU-UHFFFAOYSA-N
XLogP3.56
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155713
3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155546
3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133223315
3-[2-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 125077415
3-[2-[(4R,5S)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100669503
3-[2-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100677269
3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100684702
3-[2-[(4S,5R)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100692215
3-[2-[(4R,5R)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100692227
methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208426
5-[1-(3-methylphenyl)pyrrol-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221884
3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133243007

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid (CID 133221624) is 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid is CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid?
The InChIKey is MEIMHXFRTIFNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-2-24-19(18(23-21(24)28)16-9-3-4-11-22-16)17-10-6-12-25(17)15-8-5-7-14(13-15)20(26)27/h3-13,18-19H,2H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid?
3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid has a molecular weight of 392.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133221624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).