4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C33H25ClN4O5S — CID 100539874

About 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100539874) has the molecular formula C33H25ClN4O5S and a molecular weight of 625.11 g/mol. Its IUPAC name is 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100539874
• Molecular Formula: C33H25ClN4O5S
• Molecular Weight: 625.11 g/mol
• Exact Mass: 624.12
• IUPAC Name: 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1
• InChI: InChI=1S/C33H25ClN4O5S/c34-25-14-9-20(32(40)41)18-24(25)27-15-16-28(43-27)31-30(26-8-4-5-17-35-26)37-33(44)38(31)22-12-10-21(11-13-22)36-29(39)19-42-23-6-2-1-3-7-23/h1-18,30-31H,19H2,(H,36,39)(H,37,44)(H,40,41)/t30-,31+/m0/s1
• InChIKey: ZXPXLHQQIIUOAG-IOWSJCHKSA-N
• XLogP: 6.89
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.11
LogP ≤ 5	6.89
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 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100539874) is 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1.

What is the InChIKey of 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The InChIKey is ZXPXLHQQIIUOAG-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H25ClN4O5S/c34-25-14-9-20(32(40)41)18-24(25)27-15-16-28(43-27)31-30(26-8-4-5-17-35-26)37-33(44)38(31)22-12-10-21(11-13-22)36-29(39)19-42-23-6-2-1-3-7-23/h1-18,30-31H,19H2,(H,36,39)(H,37,44)(H,40,41)/t30-,31+/m0/s1.

What are the key properties of 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 625.11 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100539874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).