diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate

C25H22F3NO6S2 — CID 141250596

About diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate

diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 141250596) has the molecular formula C25H22F3NO6S2 and a molecular weight of 553.58 g/mol. Its IUPAC name is diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate
• PubChem CID: 141250596
• Molecular Formula: C25H22F3NO6S2
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.08
• IUPAC Name: diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)Oc2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2O1
• InChI: InChI=1S/C25H22F3NO6S2/c1-4-32-22(30)24(23(31)33-5-2)34-18-11-10-17(12-19(18)35-24)36-13-20-14(3)29-21(37-20)15-6-8-16(9-7-15)25(26,27)28/h6-12H,4-5,13H2,1-3H3
• InChIKey: BJPYCOHRKGQWIS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 83.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate?

The IUPAC name of diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 141250596) is diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate.

What is the SMILES notation for diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate?

The canonical SMILES for diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2O1.

What is the InChIKey of diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate?

The InChIKey is BJPYCOHRKGQWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO6S2/c1-4-32-22(30)24(23(31)33-5-2)34-18-11-10-17(12-19(18)35-24)36-13-20-14(3)29-21(37-20)15-6-8-16(9-7-15)25(26,27)28/h6-12H,4-5,13H2,1-3H3.

What are the key properties of diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate?

diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 553.58 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 141250596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).