5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

C33H31ClN4O5S — CID 125078438

About 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 125078438) has the molecular formula C33H31ClN4O5S and a molecular weight of 631.15 g/mol. Its IUPAC name is 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 125078438
• Molecular Formula: C33H31ClN4O5S
• Molecular Weight: 631.15 g/mol
• Exact Mass: 630.17
• IUPAC Name: 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)cc2Cl)C1
• InChI: InChI=1S/C33H31ClN4O5S/c1-18-11-19(2)17-37(16-18)26-7-6-23(15-24(26)34)38-30(29(36-33(38)44)25-5-3-4-10-35-25)28-9-8-27(43-28)20-12-21(31(39)40)14-22(13-20)32(41)42/h3-10,12-15,18-19,29-30H,11,16-17H2,1-2H3,(H,36,44)(H,39,40)(H,41,42)/t18-,19+,29-,30+/m1/s1
• InChIKey: ICNLVUULIKARAM-WYTSVBOMSA-N
• XLogP: 7.05
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.15
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 125078438) is 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)cc2Cl)C1.

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

The InChIKey is ICNLVUULIKARAM-WYTSVBOMSA-N. The full InChI is InChI=1S/C33H31ClN4O5S/c1-18-11-19(2)17-37(16-18)26-7-6-23(15-24(26)34)38-30(29(36-33(38)44)25-5-3-4-10-35-25)28-9-8-27(43-28)20-12-21(31(39)40)14-22(13-20)32(41)42/h3-10,12-15,18-19,29-30H,11,16-17H2,1-2H3,(H,36,44)(H,39,40)(H,41,42)/t18-,19+,29-,30+/m1/s1.

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

5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 631.15 g/mol, XLogP of 7.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4R,5S)-3-[3-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 125078438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).