(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C21H20ClIN4OS — CID 100510778

About (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100510778) has the molecular formula C21H20ClIN4OS and a molecular weight of 538.84 g/mol. Its IUPAC name is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100510778
• Molecular Formula: C21H20ClIN4OS
• Molecular Weight: 538.84 g/mol
• Exact Mass: 538.01
• IUPAC Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)[nH]c(C)c2I)cc1Cl
• InChI: InChI=1S/C21H20ClIN4OS/c1-11-17(18(23)12(2)25-11)20-19(15-6-4-5-9-24-15)26-21(29)27(20)13-7-8-16(28-3)14(22)10-13/h4-10,19-20,25H,1-3H3,(H,26,29)/t19-,20+/m0/s1
• InChIKey: UFJBOHPVRWQFHE-VQTJNVASSA-N
• XLogP: 5.47
• TPSA: 53.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.84
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100510778) is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)[nH]c(C)c2I)cc1Cl.

What is the InChIKey of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is UFJBOHPVRWQFHE-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20ClIN4OS/c1-11-17(18(23)12(2)25-11)20-19(15-6-4-5-9-24-15)26-21(29)27(20)13-7-8-16(28-3)14(22)10-13/h4-10,19-20,25H,1-3H3,(H,26,29)/t19-,20+/m0/s1.

What are the key properties of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 538.84 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100510778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).