N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C26H23ClN6O2S — CID 100572919

About N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100572919) has the molecular formula C26H23ClN6O2S and a molecular weight of 519.03 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100572919
• Molecular Formula: C26H23ClN6O2S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1Cl
• InChI: InChI=1S/C26H23ClN6O2S/c1-35-16-23(34)30-20-10-9-17(14-19(20)27)33-25(24(31-26(33)36)21-7-2-3-12-29-21)22-8-5-13-32(22)18-6-4-11-28-15-18/h2-15,24-25H,16H2,1H3,(H,30,34)(H,31,36)/t24-,25+/m1/s1
• InChIKey: QJYVYCGUBYEXKS-RPBOFIJWSA-N
• XLogP: 4.68
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100572919) is N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is QJYVYCGUBYEXKS-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H23ClN6O2S/c1-35-16-23(34)30-20-10-9-17(14-19(20)27)33-25(24(31-26(33)36)21-7-2-3-12-29-21)22-8-5-13-32(22)18-6-4-11-28-15-18/h2-15,24-25H,16H2,1H3,(H,30,34)(H,31,36)/t24-,25+/m1/s1.

What are the key properties of N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 519.03 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100572919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).