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

C23H23N3O4S — CID 133222652

IUPAC2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCOCCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C23H23N3O4S/c1-29-14-6-13-26-21(20(25-23(26)31)17-9-4-5-12-24-17)19-11-10-18(30-19)15-7-2-3-8-16(15)22(27)28/h2-5,7-12,20-21H,6,13-14H2,1H3,(H,25,31)(H,27,28)
InChIKeyIEBYBOYOXJDJRZ-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.05
Rot. Bonds8

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

2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133222652) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID133222652
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCOCCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C23H23N3O4S/c1-29-14-6-13-26-21(20(25-23(26)31)17-9-4-5-12-24-17)19-11-10-18(30-19)15-7-2-3-8-16(15)22(27)28/h2-5,7-12,20-21H,6,13-14H2,1H3,(H,25,31)(H,27,28)
InChIKeyIEBYBOYOXJDJRZ-UHFFFAOYSA-N
XLogP4.05
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133222517
2-[5-[(4R,5S)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100533146
5-[5-(4-fluorophenyl)furan-2-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222647
methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133208432
2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 125080690
methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133222184
methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133181867
2-[5-[(4S,5S)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100731728
2-[5-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100700498
2-[5-[(4S,5R)-3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100712490
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
CID 133222822

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133222652) is 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is COCCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is IEBYBOYOXJDJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-29-14-6-13-26-21(20(25-23(26)31)17-9-4-5-12-24-17)19-11-10-18(30-19)15-7-2-3-8-16(15)22(27)28/h2-5,7-12,20-21H,6,13-14H2,1H3,(H,25,31)(H,27,28).
What are the key properties of 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 437.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133222652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).