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

C23H24ClN5O2S — CID 100577733

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

N-[2-chloro-4-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100577733) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100577733
• Molecular Formula: C23H24ClN5O2S
• Molecular Weight: 470.00 g/mol
• Exact Mass: 469.13
• IUPAC Name: N-[2-chloro-4-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1
• InChI: InChI=1S/C23H24ClN5O2S/c1-3-28-12-6-8-19(28)22-21(18-7-4-5-11-25-18)27-23(32)29(22)15-9-10-17(16(24)13-15)26-20(30)14-31-2/h4-13,21-22H,3,14H2,1-2H3,(H,26,30)(H,27,32)/t21-,22+/m1/s1
• InChIKey: IEAZCALZHGPAQA-YADHBBJMSA-N
• XLogP: 4.32
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.00
LogP ≤ 5	4.32
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-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100577733) is N-[2-chloro-4-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[2-chloro-4-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1.

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

The InChIKey is IEAZCALZHGPAQA-YADHBBJMSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-3-28-12-6-8-19(28)22-21(18-7-4-5-11-25-18)27-23(32)29(22)15-9-10-17(16(24)13-15)26-20(30)14-31-2/h4-13,21-22H,3,14H2,1-2H3,(H,26,30)(H,27,32)/t21-,22+/m1/s1.

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

N-[2-chloro-4-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 470.00 g/mol, XLogP of 4.32, 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-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100577733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).