4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C24H23N3O3S — CID 100527110

IUPAC4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1
InChIInChI=1S/C24H23N3O3S/c28-23(29)16-10-8-15(9-11-16)19-12-13-20(30-19)22-21(18-7-3-4-14-25-18)26-24(31)27(22)17-5-1-2-6-17/h3-4,7-14,17,21-22H,1-2,5-6H2,(H,26,31)(H,28,29)/t21-,22-/m0/s1
InChIKeyMMTIRIULCPAIHH-VXKWHMMOSA-N
MW433.53 g/mol
LogP4.95
Rot. Bonds5

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

4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100527110) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID100527110
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1
InChIInChI=1S/C24H23N3O3S/c28-23(29)16-10-8-15(9-11-16)19-12-13-20(30-19)22-21(18-7-3-4-14-25-18)26-24(31)27(22)17-5-1-2-6-17/h3-4,7-14,17,21-22H,1-2,5-6H2,(H,26,31)(H,28,29)/t21-,22-/m0/s1
InChIKeyMMTIRIULCPAIHH-VXKWHMMOSA-N
XLogP4.95
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222816
1-cyclohexyl-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222817
4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100527458
2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
CID 133222822
(4R,5S)-1-cyclopentyl-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100527211
4-[5-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133155397
4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100502940
methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100528320
(4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100526942
5-[5-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133155401
methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133182492
(4R,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100527488

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100527110) is 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1.
What is the InChIKey of 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is MMTIRIULCPAIHH-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H23N3O3S/c28-23(29)16-10-8-15(9-11-16)19-12-13-20(30-19)22-21(18-7-3-4-14-25-18)26-24(31)27(22)17-5-1-2-6-17/h3-4,7-14,17,21-22H,1-2,5-6H2,(H,26,31)(H,28,29)/t21-,22-/m0/s1.
What are the key properties of 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 433.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100527110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).