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

C24H26ClN5OS — CID 100552608

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

N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100552608) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100552608
• Molecular Formula: C24H26ClN5OS
• Molecular Weight: 468.03 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1
• InChI: InChI=1S/C24H26ClN5OS/c1-4-29-13-7-9-20(29)22-21(19-8-5-6-12-26-19)28-24(32)30(22)16-10-11-18(17(25)14-16)27-23(31)15(2)3/h5-15,21-22H,4H2,1-3H3,(H,27,31)(H,28,32)/t21-,22-/m1/s1
• InChIKey: LFSBVLNMAZVNLS-FGZHOGPDSA-N
• XLogP: 5.33
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.03
LogP ≤ 5	5.33
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 N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100552608) is N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

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

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

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

The InChIKey is LFSBVLNMAZVNLS-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c1-4-29-13-7-9-20(29)22-21(19-8-5-6-12-26-19)28-24(32)30(22)16-10-11-18(17(25)14-16)27-23(31)15(2)3/h5-15,21-22H,4H2,1-3H3,(H,27,31)(H,28,32)/t21-,22-/m1/s1.

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

N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 468.03 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100552608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).