4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid

C32H31ClN4O3S — CID 100521337

About 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid

4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 100521337) has the molecular formula C32H31ClN4O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 100521337
• Molecular Formula: C32H31ClN4O3S
• Molecular Weight: 587.15 g/mol
• Exact Mass: 586.18
• IUPAC Name: 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1
• InChI: InChI=1S/C32H31ClN4O3S/c1-19-12-15-36(16-13-19)26-9-7-22(18-24(26)33)37-30(29(35-32(37)41)25-5-3-4-14-34-25)28-11-10-27(40-28)23-8-6-21(31(38)39)17-20(23)2/h3-11,14,17-19,29-30H,12-13,15-16H2,1-2H3,(H,35,41)(H,38,39)/t29-,30-/m0/s1
• InChIKey: PGRRJWUQXNJPJG-KYJUHHDHSA-N
• XLogP: 7.42
• TPSA: 81.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.15
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (CID 100521337) is 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

The canonical SMILES for 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1.

What is the InChIKey of 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

The InChIKey is PGRRJWUQXNJPJG-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H31ClN4O3S/c1-19-12-15-36(16-13-19)26-9-7-22(18-24(26)33)37-30(29(35-32(37)41)25-5-3-4-14-34-25)28-11-10-27(40-28)23-8-6-21(31(38)39)17-20(23)2/h3-11,14,17-19,29-30H,12-13,15-16H2,1-2H3,(H,35,41)(H,38,39)/t29-,30-/m0/s1.

What are the key properties of 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 587.15 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 100521337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).