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

C24H26ClN5O3S — CID 100573935

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

N-[2-chloro-4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100573935) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-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-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100573935
• Molecular Formula: C24H26ClN5O3S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.14
• IUPAC Name: N-[2-chloro-4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1
• InChI: InChI=1S/C24H26ClN5O3S/c1-32-13-12-29-11-5-7-20(29)23-22(19-6-3-4-10-26-19)28-24(34)30(23)16-8-9-18(17(25)14-16)27-21(31)15-33-2/h3-11,14,22-23H,12-13,15H2,1-2H3,(H,27,31)(H,28,34)/t22-,23+/m1/s1
• InChIKey: MYSOWBRKSJUTMW-PKTZIBPZSA-N
• XLogP: 3.94
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	3.94
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)-5-[1-(2-methoxyethyl)pyrrol-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-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100573935) is N-[2-chloro-4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-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-(2-methoxyethyl)pyrrol-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-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCCn1cccc1[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-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is MYSOWBRKSJUTMW-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-32-13-12-29-11-5-7-20(29)23-22(19-6-3-4-10-26-19)28-24(34)30(23)16-8-9-18(17(25)14-16)27-21(31)15-33-2/h3-11,14,22-23H,12-13,15H2,1-2H3,(H,27,31)(H,28,34)/t22-,23+/m1/s1.

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

N-[2-chloro-4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 500.02 g/mol, XLogP of 3.94, 9 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)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100573935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).