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

C27H24ClN5O2S — CID 100576123

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

N-[2-chloro-4-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100576123) has the molecular formula C27H24ClN5O2S and a molecular weight of 518.04 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100576123
• Molecular Formula: C27H24ClN5O2S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.13
• IUPAC Name: N-[2-chloro-4-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1Cl
• InChI: InChI=1S/C27H24ClN5O2S/c1-35-17-24(34)30-21-13-12-19(16-20(21)28)33-26(25(31-27(33)36)22-10-5-6-14-29-22)23-11-7-15-32(23)18-8-3-2-4-9-18/h2-16,25-26H,17H2,1H3,(H,30,34)(H,31,36)/t25-,26+/m0/s1
• InChIKey: LQQSMBTXEBOLGJ-IZZNHLLZSA-N
• XLogP: 5.29
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	5.29
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-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100576123) is N-[2-chloro-4-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[2-chloro-4-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1Cl.

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

The InChIKey is LQQSMBTXEBOLGJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H24ClN5O2S/c1-35-17-24(34)30-21-13-12-19(16-20(21)28)33-26(25(31-27(33)36)22-10-5-6-14-29-22)23-11-7-15-32(23)18-8-3-2-4-9-18/h2-16,25-26H,17H2,1H3,(H,30,34)(H,31,36)/t25-,26+/m0/s1.

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

N-[2-chloro-4-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 518.04 g/mol, XLogP of 5.29, 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-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100576123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).