3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide

C29H27ClN4O2S2 — CID 100706737

About 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide

3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 100706737) has the molecular formula C29H27ClN4O2S2 and a molecular weight of 563.15 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• PubChem CID: 100706737
• Molecular Formula: C29H27ClN4O2S2
• Molecular Weight: 563.15 g/mol
• Exact Mass: 562.13
• IUPAC Name: 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1
• InChI: InChI=1S/C29H27ClN4O2S2/c1-18-6-7-19(2)23(17-18)32-25(35)14-16-34-28(27(33-29(34)37)22-5-3-4-15-31-22)24-12-13-26(36-24)38-21-10-8-20(30)9-11-21/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,32,35)(H,33,37)/t27-,28+/m1/s1
• InChIKey: YUAVFVDBPRFLPA-IZLXSDGUSA-N
• XLogP: 7.10
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.15
LogP ≤ 5	7.10
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-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 100706737) is 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

What is the SMILES notation for 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The canonical SMILES for 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1.

What is the InChIKey of 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The InChIKey is YUAVFVDBPRFLPA-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H27ClN4O2S2/c1-18-6-7-19(2)23(17-18)32-25(35)14-16-34-28(27(33-29(34)37)22-5-3-4-15-31-22)24-12-13-26(36-24)38-21-10-8-20(30)9-11-21/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,32,35)(H,33,37)/t27-,28+/m1/s1.

What are the key properties of 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 563.15 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 100706737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).