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

C23H22N4O4S — CID 133155546

IUPAC3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H22N4O4S/c1-2-31-19(28)14-27-21(20(25-23(27)32)17-9-3-4-11-24-17)18-10-6-12-26(18)16-8-5-7-15(13-16)22(29)30/h3-13,20-21H,2,14H2,1H3,(H,25,32)(H,29,30)
InChIKeyQGHBJVRGOXTFRH-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.11
Rot. Bonds7

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

3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 133155546) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
PubChem CID133155546
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H22N4O4S/c1-2-31-19(28)14-27-21(20(25-23(27)32)17-9-3-4-11-24-17)18-10-6-12-26(18)16-8-5-7-15(13-16)22(29)30/h3-13,20-21H,2,14H2,1H3,(H,25,32)(H,29,30)
InChIKeyQGHBJVRGOXTFRH-UHFFFAOYSA-N
XLogP3.11
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid
CID 133221624
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-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133223315
methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208426
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-[[(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
ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 133155454
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
5-[1-(3-methylphenyl)pyrrol-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221884

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 133155546) is 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is CCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The InChIKey is QGHBJVRGOXTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-2-31-19(28)14-27-21(20(25-23(27)32)17-9-3-4-11-24-17)18-10-6-12-26(18)16-8-5-7-15(13-16)22(29)30/h3-13,20-21H,2,14H2,1H3,(H,25,32)(H,29,30).
What are the key properties of 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 450.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133155546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).