N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C27H26N4O4S3 — CID 133207809

About N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 133207809) has the molecular formula C27H26N4O4S3 and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 133207809
• Molecular Formula: C27H26N4O4S3
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.11
• IUPAC Name: N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(Sc3ccc(C)cc3)o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C27H26N4O4S3/c1-17-7-10-19(11-8-17)37-24-14-13-22(35-24)26-25(21-6-4-5-15-28-21)29-27(36)31(26)18-9-12-20(23(16-18)34-2)30-38(3,32)33/h4-16,25-26,30H,1-3H3,(H,29,36)
• InChIKey: FQVNSCIULMDCQC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 133207809) is N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(Sc3ccc(C)cc3)o2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is FQVNSCIULMDCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S3/c1-17-7-10-19(11-8-17)37-24-14-13-22(35-24)26-25(21-6-4-5-15-28-21)29-27(36)31(26)18-9-12-20(23(16-18)34-2)30-38(3,32)33/h4-16,25-26,30H,1-3H3,(H,29,36).

What are the key properties of N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 566.73 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 133207809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).