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

C28H23ClN4O5S — CID 100577172

About 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

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 (PubChem CID 100577172) has the molecular formula C28H23ClN4O5S and a molecular weight of 563.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 100577172
• Molecular Formula: C28H23ClN4O5S
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.11
• IUPAC Name: 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
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1Cl
• InChI: InChI=1S/C28H23ClN4O5S/c1-37-15-24(34)31-20-10-9-16(14-19(20)29)33-26(25(32-28(33)39)21-8-4-5-13-30-21)23-12-11-22(38-23)17-6-2-3-7-18(17)27(35)36/h2-14,25-26H,15H2,1H3,(H,31,34)(H,32,39)(H,35,36)/t25-,26-/m0/s1
• InChIKey: GBLZYYBPARFGSA-UIOOFZCWSA-N
• XLogP: 5.46
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1Cl.

What is the InChIKey of 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?

The InChIKey is GBLZYYBPARFGSA-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H23ClN4O5S/c1-37-15-24(34)31-20-10-9-16(14-19(20)29)33-26(25(32-28(33)39)21-8-4-5-13-30-21)23-12-11-22(38-23)17-6-2-3-7-18(17)27(35)36/h2-14,25-26H,15H2,1H3,(H,31,34)(H,32,39)(H,35,36)/t25-,26-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 563.04 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 100577172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).