(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione

C24H20ClN5OS — CID 100510591

About (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione

(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione (PubChem CID 100510591) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
• PubChem CID: 100510591
• Molecular Formula: C24H20ClN5OS
• Molecular Weight: 461.98 g/mol
• Exact Mass: 461.11
• IUPAC Name: (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1Cl
• InChI: InChI=1S/C24H20ClN5OS/c1-31-20-11-10-16(15-17(20)25)30-23(22(28-24(30)32)18-7-2-4-12-26-18)19-8-6-14-29(19)21-9-3-5-13-27-21/h2-15,22-23H,1H3,(H,28,32)/t22-,23+/m1/s1
• InChIKey: DACYJFRJTWAEAU-PKTZIBPZSA-N
• XLogP: 5.11
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.98
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione (CID 100510591) is (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione.

What is the SMILES notation for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?

The canonical SMILES for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1Cl.

What is the InChIKey of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?

The InChIKey is DACYJFRJTWAEAU-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c1-31-20-11-10-16(15-17(20)25)30-23(22(28-24(30)32)18-7-2-4-12-26-18)19-8-6-14-29(19)21-9-3-5-13-27-21/h2-15,22-23H,1H3,(H,28,32)/t22-,23+/m1/s1.

What are the key properties of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?

(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 461.98 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 100510591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).