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

C28H25N3O4S — CID 100602006

IUPAC2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1
InChIInChI=1S/C28H25N3O4S/c1-17(2)34-19-12-10-18(11-13-19)31-26(25(30-28(31)36)22-9-5-6-16-29-22)24-15-14-23(35-24)20-7-3-4-8-21(20)27(32)33/h3-17,25-26H,1-2H3,(H,30,36)(H,32,33)/t25-,26+/m0/s1
InChIKeyZBCUODQUFCSUNU-IZZNHLLZSA-N
MW499.59 g/mol
LogP6.00
Rot. Bonds7

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

2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100602006) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID100602006
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1
InChIInChI=1S/C28H25N3O4S/c1-17(2)34-19-12-10-18(11-13-19)31-26(25(30-28(31)36)22-9-5-6-16-29-22)24-15-14-23(35-24)20-7-3-4-8-21(20)27(32)33/h3-17,25-26H,1-2H3,(H,30,36)(H,32,33)/t25-,26+/m0/s1
InChIKeyZBCUODQUFCSUNU-IZZNHLLZSA-N
XLogP6.00
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.00
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

2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133183975
(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602133
2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100508980
(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602264
(4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602172
methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133182163
(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601961
(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601696
2-[5-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100564692
2-[5-[(4R,5R)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100577172
5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133156074
2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100599497

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100602006) is 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1.
What is the InChIKey of 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is ZBCUODQUFCSUNU-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-17(2)34-19-12-10-18(11-13-19)31-26(25(30-28(31)36)22-9-5-6-16-29-22)24-15-14-23(35-24)20-7-3-4-8-21(20)27(32)33/h3-17,25-26H,1-2H3,(H,30,36)(H,32,33)/t25-,26+/m0/s1.
What are the key properties of 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 499.59 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100602006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).