5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C23H22N4O5S — CID 24608783

About 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 24608783) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 24608783
• Molecular Formula: C23H22N4O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.13
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• SMILES: Cc1cc(C(=O)CN2C(=O)NC(C)(Cc3ccc4c(c3)OCO4)C2=O)c(C)n1-c1nccs1
• InChI: InChI=1S/C23H22N4O5S/c1-13-8-16(14(2)27(13)22-24-6-7-33-22)17(28)11-26-20(29)23(3,25-21(26)30)10-15-4-5-18-19(9-15)32-12-31-18/h4-9H,10-12H2,1-3H3,(H,25,30)
• InChIKey: BYAUEKUILQWICE-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 24608783) is 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC(C)(Cc3ccc4c(c3)OCO4)C2=O)c(C)n1-c1nccs1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is BYAUEKUILQWICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-13-8-16(14(2)27(13)22-24-6-7-33-22)17(28)11-26-20(29)23(3,25-21(26)30)10-15-4-5-18-19(9-15)32-12-31-18/h4-9H,10-12H2,1-3H3,(H,25,30).

What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 466.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 24608783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).