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

C26H20BrN3O3S — CID 100508980

IUPAC2-[5-[(4S,5R)-3-(4-bromo-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(-c3ccccc3C(=O)O)o2)ccc1Br
InChIInChI=1S/C26H20BrN3O3S/c1-15-14-16(9-10-19(15)27)30-24(23(29-26(30)34)20-8-4-5-13-28-20)22-12-11-21(33-22)17-6-2-3-7-18(17)25(31)32/h2-14,23-24H,1H3,(H,29,34)(H,31,32)/t23-,24+/m0/s1
InChIKeyJTOUKLHKTPUCAP-BJKOFHAPSA-N
MW534.44 g/mol
LogP6.29
Rot. Bonds5

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

2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100508980) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is 2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID100508980
Molecular FormulaC26H20BrN3O3S
Molecular Weight534.44 g/mol
Exact Mass533.04
IUPAC Name2-[5-[(4S,5R)-3-(4-bromo-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(-c3ccccc3C(=O)O)o2)ccc1Br
InChIInChI=1S/C26H20BrN3O3S/c1-15-14-16(9-10-19(15)27)30-24(23(29-26(30)34)20-8-4-5-13-28-20)22-12-11-21(33-22)17-6-2-3-7-18(17)25(31)32/h2-14,23-24H,1H3,(H,29,34)(H,31,32)/t23-,24+/m0/s1
InChIKeyJTOUKLHKTPUCAP-BJKOFHAPSA-N
XLogP6.29
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100509218
2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100602006
(4S,5R)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509334
(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509279
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100509108
2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133183975
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
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
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100508675
1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224392

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100508980) is 2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-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-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(4S,5R)-3-(4-bromo-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(-c3ccccc3C(=O)O)o2)ccc1Br.
What is the InChIKey of 2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is JTOUKLHKTPUCAP-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c1-15-14-16(9-10-19(15)27)30-24(23(29-26(30)34)20-8-4-5-13-28-20)22-12-11-21(33-22)17-6-2-3-7-18(17)25(31)32/h2-14,23-24H,1H3,(H,29,34)(H,31,32)/t23-,24+/m0/s1.
What are the key properties of 2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 534.44 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100508980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).