5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C30H24ClN5O2S — CID 133183963

About 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183963) has the molecular formula C30H24ClN5O2S and a molecular weight of 554.08 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183963
• Molecular Formula: C30H24ClN5O2S
• Molecular Weight: 554.08 g/mol
• Exact Mass: 553.13
• IUPAC Name: 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccc(Cl)cn3)cc2)cc1
• InChI: InChI=1S/C30H24ClN5O2S/c1-37-22-12-14-24(15-13-22)38-23-10-8-21(9-11-23)36-29(28(34-30(36)39)25-5-2-3-17-32-25)26-6-4-18-35(26)27-16-7-20(31)19-33-27/h2-19,28-29H,1H3,(H,34,39)
• InChIKey: DJXIMONCAHMUOP-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.08
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
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 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183963) is 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccc(Cl)cn3)cc2)cc1.

What is the InChIKey of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DJXIMONCAHMUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O2S/c1-37-22-12-14-24(15-13-22)38-23-10-8-21(9-11-23)36-29(28(34-30(36)39)25-5-2-3-17-32-25)26-6-4-18-35(26)27-16-7-20(31)19-33-27/h2-19,28-29H,1H3,(H,34,39).

What are the key properties of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 554.08 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).