N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C26H24N4O3S3 — CID 100642779

About N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100642779) has the molecular formula C26H24N4O3S3 and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100642779
• Molecular Formula: C26H24N4O3S3
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.10
• IUPAC Name: N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H24N4O3S3/c1-17-16-18(11-12-20(17)29-36(2,31)32)30-25(24(28-26(30)34)21-10-6-7-15-27-21)22-13-14-23(33-22)35-19-8-4-3-5-9-19/h3-16,24-25,29H,1-2H3,(H,28,34)/t24-,25-/m1/s1
• InChIKey: YOQGCYNPHGNXKD-JWQCQUIFSA-N
• XLogP: 5.68
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100642779) is N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is YOQGCYNPHGNXKD-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H24N4O3S3/c1-17-16-18(11-12-20(17)29-36(2,31)32)30-25(24(28-26(30)34)21-10-6-7-15-27-21)22-13-14-23(33-22)35-19-8-4-3-5-9-19/h3-16,24-25,29H,1-2H3,(H,28,34)/t24-,25-/m1/s1.

What are the key properties of N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 536.70 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100642779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).