1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone

C22H21N3O3S2 — CID 112815345

About 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone (PubChem CID 112815345) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
• PubChem CID: 112815345
• Molecular Formula: C22H21N3O3S2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.10
• IUPAC Name: 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
• SMILES: COc1ccc(-c2nc(CSCC(=O)c3cc(C)n(-c4nccs4)c3C)co2)cc1
• InChI: InChI=1S/C22H21N3O3S2/c1-14-10-19(15(2)25(14)22-23-8-9-30-22)20(26)13-29-12-17-11-28-21(24-17)16-4-6-18(27-3)7-5-16/h4-11H,12-13H2,1-3H3
• InChIKey: PUWKNVYIJDMDQR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 70.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone (CID 112815345) is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone is COc1ccc(-c2nc(CSCC(=O)c3cc(C)n(-c4nccs4)c3C)co2)cc1.

What is the InChIKey of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?

The InChIKey is PUWKNVYIJDMDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-14-10-19(15(2)25(14)22-23-8-9-30-22)20(26)13-29-12-17-11-28-21(24-17)16-4-6-18(27-3)7-5-16/h4-11H,12-13H2,1-3H3.

What are the key properties of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone has a molecular weight of 439.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone is sourced from PubChem (CID 112815345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).