[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C23H19F3N2O5S — CID 31210487

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 31210487) has the molecular formula C23H19F3N2O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

• Compound Name: [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
• PubChem CID: 31210487
• Molecular Formula: C23H19F3N2O5S
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.10
• IUPAC Name: [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
• SMILES: CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)Cc2ccc3c(c2)OCCO3)cs1
• InChI: InChI=1S/C23H19F3N2O5S/c1-14(29)28(18-4-2-3-16(11-18)23(24,25)26)22-27-17(13-34-22)12-33-21(30)10-15-5-6-19-20(9-15)32-8-7-31-19/h2-6,9,11,13H,7-8,10,12H2,1H3
• InChIKey: NRIXBWMQVICTAU-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?

The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 31210487) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?

The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)Cc2ccc3c(c2)OCCO3)cs1.

What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?

The InChIKey is NRIXBWMQVICTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5S/c1-14(29)28(18-4-2-3-16(11-18)23(24,25)26)22-27-17(13-34-22)12-33-21(30)10-15-5-6-19-20(9-15)32-8-7-31-19/h2-6,9,11,13H,7-8,10,12H2,1H3.

What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 492.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 31210487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).