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

C23H22N4O4S — CID 133155713

IUPAC3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H22N4O4S/c1-31-19(28)10-13-27-21(20(25-23(27)32)17-8-2-3-11-24-17)18-9-5-12-26(18)16-7-4-6-15(14-16)22(29)30/h2-9,11-12,14,20-21H,10,13H2,1H3,(H,25,32)(H,29,30)
InChIKeyLWVLJHDVCONFIE-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.11
Rot. Bonds7

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

3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 133155713) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
PubChem CID133155713
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H22N4O4S/c1-31-19(28)10-13-27-21(20(25-23(27)32)17-8-2-3-11-24-17)18-9-5-12-26(18)16-7-4-6-15(14-16)22(29)30/h2-9,11-12,14,20-21H,10,13H2,1H3,(H,25,32)(H,29,30)
InChIKeyLWVLJHDVCONFIE-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-[(4R,5S)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100669503
3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133223315
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-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100677269
3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155546
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-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208900
methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100694415
methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155625
methyl 3-[2-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133209578

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 133155713) is 3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is COC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The InChIKey is LWVLJHDVCONFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-31-19(28)10-13-27-21(20(25-23(27)32)17-8-2-3-11-24-17)18-9-5-12-26(18)16-7-4-6-15(14-16)22(29)30/h2-9,11-12,14,20-21H,10,13H2,1H3,(H,25,32)(H,29,30).
What are the key properties of 3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
3-[2-[3-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133155713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).