3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C₂₅H₂₅N₃O₄S — CID 125078527

About 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 125078527) has the molecular formula C₂₅H₂₅N₃O₄S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 125078527
• Molecular Formula: C₂₅H₂₅N₃O₄S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1
• InChI: InChI=1S/C25H25N3O4S/c1-15-13-16(24(29)30)7-8-18(15)20-9-10-21(32-20)23-22(19-6-2-3-11-26-19)27-25(33)28(23)14-17-5-4-12-31-17/h2-3,6-11,13,17,22-23H,4-5,12,14H2,1H3,(H,27,33)(H,29,30)/t17-,22-,23-/m1/s1
• InChIKey: JEBKTLCZXAPBTP-NLSFWIRASA-N
• XLogP: 4.50
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 125078527) is 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1.

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

The InChIKey is JEBKTLCZXAPBTP-NLSFWIRASA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-13-16(24(29)30)7-8-18(15)20-9-10-21(32-20)23-22(19-6-2-3-11-26-19)27-25(33)28(23)14-17-5-4-12-31-17/h2-3,6-11,13,17,22-23H,4-5,12,14H2,1H3,(H,27,33)(H,29,30)/t17-,22-,23-/m1/s1.

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

3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 463.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 125078527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125078527 — identifiers, structure, computed properties (public domain)

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