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

C29H27Cl2N5OS — CID 100703136

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

3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 100703136) has the molecular formula C29H27Cl2N5OS and a molecular weight of 564.54 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• PubChem CID: 100703136
• Molecular Formula: C29H27Cl2N5OS
• Molecular Weight: 564.54 g/mol
• Exact Mass: 563.13
• IUPAC Name: 3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-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]2c2cccn2-c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C29H27Cl2N5OS/c1-18-8-9-19(2)23(16-18)33-26(37)12-15-36-28(27(34-29(36)38)22-6-3-4-13-32-22)25-7-5-14-35(25)24-11-10-20(30)17-21(24)31/h3-11,13-14,16-17,27-28H,12,15H2,1-2H3,(H,33,37)(H,34,38)/t27-,28+/m1/s1
• InChIKey: DPNSCMXNENRRMP-IZLXSDGUSA-N
• XLogP: 6.80
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 100703136) is 3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-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-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The canonical SMILES for 3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-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]2c2cccn2-c2ccc(Cl)cc2Cl)c1.

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

The InChIKey is DPNSCMXNENRRMP-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H27Cl2N5OS/c1-18-8-9-19(2)23(16-18)33-26(37)12-15-36-28(27(34-29(36)38)22-6-3-4-13-32-22)25-7-5-14-35(25)24-11-10-20(30)17-21(24)31/h3-11,13-14,16-17,27-28H,12,15H2,1-2H3,(H,33,37)(H,34,38)/t27-,28+/m1/s1.

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

3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 564.54 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 100703136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).