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

C31H28Cl2N4O3S — CID 133241836

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

4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133241836) has the molecular formula C31H28Cl2N4O3S and a molecular weight of 607.56 g/mol. Its IUPAC name is 4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 133241836
• Molecular Formula: C31H28Cl2N4O3S
• Molecular Weight: 607.56 g/mol
• Exact Mass: 606.13
• IUPAC Name: 4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: CC1CCN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)cc2Cl)CC1
• InChI: InChI=1S/C31H28Cl2N4O3S/c1-18-11-14-36(15-12-18)25-8-6-20(17-23(25)33)37-29(28(35-31(37)41)24-4-2-3-13-34-24)27-10-9-26(40-27)21-16-19(30(38)39)5-7-22(21)32/h2-10,13,16-18,28-29H,11-12,14-15H2,1H3,(H,35,41)(H,38,39)
• InChIKey: VNTIRRWZSBLDOC-UHFFFAOYSA-N
• XLogP: 7.76
• 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	607.56
LogP ≤ 5	7.76
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-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133241836) is 4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is CC1CCN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)cc2Cl)CC1.

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

The InChIKey is VNTIRRWZSBLDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O3S/c1-18-11-14-36(15-12-18)25-8-6-20(17-23(25)33)37-29(28(35-31(37)41)24-4-2-3-13-34-24)27-10-9-26(40-27)21-16-19(30(38)39)5-7-22(21)32/h2-10,13,16-18,28-29H,11-12,14-15H2,1H3,(H,35,41)(H,38,39).

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

4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 607.56 g/mol, XLogP of 7.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133241836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).