N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C28H25ClN4O2S2 — CID 100551725

About N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100551725) has the molecular formula C28H25ClN4O2S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100551725
• Molecular Formula: C28H25ClN4O2S2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.11
• IUPAC Name: N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1Cl
• InChI: InChI=1S/C28H25ClN4O2S2/c1-17(2)27(34)31-21-12-11-18(16-20(21)29)33-26(25(32-28(33)36)22-10-6-7-15-30-22)23-13-14-24(35-23)37-19-8-4-3-5-9-19/h3-17,25-26H,1-2H3,(H,31,34)(H,32,36)/t25-,26+/m1/s1
• InChIKey: GPQXNLXPFZJEIG-FTJBHMTQSA-N
• XLogP: 7.25
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	7.25
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 N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100551725) is N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1Cl.

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

The InChIKey is GPQXNLXPFZJEIG-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H25ClN4O2S2/c1-17(2)27(34)31-21-12-11-18(16-20(21)29)33-26(25(32-28(33)36)22-10-6-7-15-30-22)23-13-14-24(35-23)37-19-8-4-3-5-9-19/h3-17,25-26H,1-2H3,(H,31,34)(H,32,36)/t25-,26+/m1/s1.

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

N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 549.12 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100551725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).