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

C26H20FN3O3S — CID 100502940

IUPAC4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1F
InChIInChI=1S/C26H20FN3O3S/c1-15-14-18(9-10-19(15)27)30-24(23(29-26(30)34)20-4-2-3-13-28-20)22-12-11-21(33-22)16-5-7-17(8-6-16)25(31)32/h2-14,23-24H,1H3,(H,29,34)(H,31,32)/t23-,24-/m0/s1
InChIKeyKKCNNLJYCMMWBH-ZEQRLZLVSA-N
MW473.53 g/mol
LogP5.66
Rot. Bonds5

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

4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100502940) has the molecular formula C26H20FN3O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID100502940
Molecular FormulaC26H20FN3O3S
Molecular Weight473.53 g/mol
Exact Mass473.12
IUPAC Name4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1F
InChIInChI=1S/C26H20FN3O3S/c1-15-14-18(9-10-19(15)27)30-24(23(29-26(30)34)20-4-2-3-13-28-20)22-12-11-21(33-22)16-5-7-17(8-6-16)25(31)32/h2-14,23-24H,1H3,(H,29,34)(H,31,32)/t23-,24-/m0/s1
InChIKeyKKCNNLJYCMMWBH-ZEQRLZLVSA-N
XLogP5.66
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.66
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

(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100502770
(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100502790
4-[5-[3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133242851
4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100643346
4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133243563
(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100504092
methyl 4-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100510166
methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100510176
4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100595266
4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100564780
N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100583190
5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133156074

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100502940) is 4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1F.
What is the InChIKey of 4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is KKCNNLJYCMMWBH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H20FN3O3S/c1-15-14-18(9-10-19(15)27)30-24(23(29-26(30)34)20-4-2-3-13-28-20)22-12-11-21(33-22)16-5-7-17(8-6-16)25(31)32/h2-14,23-24H,1H3,(H,29,34)(H,31,32)/t23-,24-/m0/s1.
What are the key properties of 4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 473.53 g/mol, XLogP of 5.66, 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-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100502940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).