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

C25H25N3O3S — CID 133222822

IUPAC2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2C2CCCCC2)o1
InChIInChI=1S/C25H25N3O3S/c29-24(30)18-11-5-4-10-17(18)20-13-14-21(31-20)23-22(19-12-6-7-15-26-19)27-25(32)28(23)16-8-2-1-3-9-16/h4-7,10-16,22-23H,1-3,8-9H2,(H,27,32)(H,29,30)
InChIKeyYUQNMVXFMJJFLK-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.34
Rot. Bonds5

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

2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid (PubChem CID 133222822) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
PubChem CID133222822
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2C2CCCCC2)o1
InChIInChI=1S/C25H25N3O3S/c29-24(30)18-11-5-4-10-17(18)20-13-14-21(31-20)23-22(19-12-6-7-15-26-19)27-25(32)28(23)16-8-2-1-3-9-16/h4-7,10-16,22-23H,1-3,8-9H2,(H,27,32)(H,29,30)
InChIKeyYUQNMVXFMJJFLK-UHFFFAOYSA-N
XLogP5.34
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid with MolForge

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Related Compounds

methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100528320
4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100527458
1-cyclohexyl-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222816
4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100527110
(4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100526942
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
1-cyclohexyl-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222817
2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133222652
(4R,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100527488
2-[5-[(4R,5S)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100533146
(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100527413
(4R,5S)-1-cyclopentyl-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100527211

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid (CID 133222822) is 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2C2CCCCC2)o1.
What is the InChIKey of 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid?
The InChIKey is YUQNMVXFMJJFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-24(30)18-11-5-4-10-17(18)20-13-14-21(31-20)23-22(19-12-6-7-15-26-19)27-25(32)28(23)16-8-2-1-3-9-16/h4-7,10-16,22-23H,1-3,8-9H2,(H,27,32)(H,29,30).
What are the key properties of 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid?
2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid has a molecular weight of 447.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid is sourced from PubChem (CID 133222822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).