(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C24H22ClN5OS2 — CID 100511006

About (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100511006) has the molecular formula C24H22ClN5OS2 and a molecular weight of 496.06 g/mol. Its IUPAC name is (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100511006
• Molecular Formula: C24H22ClN5OS2
• Molecular Weight: 496.06 g/mol
• Exact Mass: 495.10
• IUPAC Name: (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1Cl
• InChI: InChI=1S/C24H22ClN5OS2/c1-14-12-17(15(2)29(14)24-27-10-11-33-24)22-21(19-6-4-5-9-26-19)28-23(32)30(22)16-7-8-20(31-3)18(25)13-16/h4-13,21-22H,1-3H3,(H,28,32)/t21-,22-/m1/s1
• InChIKey: LVGNDEYENWQXBS-FGZHOGPDSA-N
• XLogP: 5.78
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.06
LogP ≤ 5	5.78
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 (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100511006) is (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1Cl.

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

The InChIKey is LVGNDEYENWQXBS-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H22ClN5OS2/c1-14-12-17(15(2)29(14)24-27-10-11-33-24)22-21(19-6-4-5-9-26-19)28-23(32)30(22)16-7-8-20(31-3)18(25)13-16/h4-13,21-22H,1-3H3,(H,28,32)/t21-,22-/m1/s1.

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

(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 496.06 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100511006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).