N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

C28H25Cl2N5O2S — CID 133242918

About N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 133242918) has the molecular formula C28H25Cl2N5O2S and a molecular weight of 566.51 g/mol. Its IUPAC name is N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 133242918
• Molecular Formula: C28H25Cl2N5O2S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 565.11
• IUPAC Name: N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cc2Cl)cc1OC
• InChI: InChI=1S/C28H25Cl2N5O2S/c1-3-25(36)32-20-11-10-18(16-24(20)37-2)35-27(26(33-28(35)38)21-7-4-5-13-31-21)23-8-6-14-34(23)22-12-9-17(29)15-19(22)30/h4-16,26-27H,3H2,1-2H3,(H,32,36)(H,33,38)
• InChIKey: PYZIPQUTHMMMEW-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	6.71
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-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 133242918) is N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

What is the SMILES notation for N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The canonical SMILES for N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cc2Cl)cc1OC.

What is the InChIKey of N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The InChIKey is PYZIPQUTHMMMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O2S/c1-3-25(36)32-20-11-10-18(16-24(20)37-2)35-27(26(33-28(35)38)21-7-4-5-13-31-21)23-8-6-14-34(23)22-12-9-17(29)15-19(22)30/h4-16,26-27H,3H2,1-2H3,(H,32,36)(H,33,38).

What are the key properties of N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 566.51 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 133242918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).