3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C23H24N4O3S — CID 133223494

IUPAC3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCN(C)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C23H24N4O3S/c1-26(2)12-13-27-21(20(25-23(27)31)17-8-3-4-11-24-17)19-10-9-18(30-19)15-6-5-7-16(14-15)22(28)29/h3-11,14,20-21H,12-13H2,1-2H3,(H,25,31)(H,28,29)
InChIKeyFSAVXTXNYWPRMQ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.57
Rot. Bonds7

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

3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133223494) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID133223494
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCN(C)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C23H24N4O3S/c1-26(2)12-13-27-21(20(25-23(27)31)17-8-3-4-11-24-17)19-10-9-18(30-19)15-6-5-7-16(14-15)22(28)29/h3-11,14,20-21H,12-13H2,1-2H3,(H,25,31)(H,28,29)
InChIKeyFSAVXTXNYWPRMQ-UHFFFAOYSA-N
XLogP3.57
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133242152
3-[5-[(4R,5S)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100725232
3-[5-[3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133223660
methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133223524
3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133209549
5-[5-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133155401
1-[2-(dimethylamino)ethyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223488
4-[5-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133155397
5-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133181668
5-[5-[(4R,5S)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 100533376
5-[5-[3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133223665
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133223494) is 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is CN(C)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is FSAVXTXNYWPRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-26(2)12-13-27-21(20(25-23(27)31)17-8-3-4-11-24-17)19-10-9-18(30-19)15-6-5-7-16(14-15)22(28)29/h3-11,14,20-21H,12-13H2,1-2H3,(H,25,31)(H,28,29).
What are the key properties of 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 436.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133223494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).