ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate

C27H21F4N7O7S — CID 135982160

About ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate

ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 135982160) has the molecular formula C27H21F4N7O7S and a molecular weight of 663.57 g/mol. Its IUPAC name is ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 135982160
• Molecular Formula: C27H21F4N7O7S
• Molecular Weight: 663.57 g/mol
• Exact Mass: 663.12
• IUPAC Name: ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1scnc1-n1nc(C(Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)c2cc(OC)c3c(c2F)OCCO3)[nH]c1=O
• InChI: InChI=1S/C27H21F4N7O7S/c1-3-42-24(39)20-23(32-11-46-20)38-26(40)35-22(36-38)17(14-10-15(41-2)18-19(16(14)28)44-9-8-43-18)33-13-6-4-12(5-7-13)21-34-25(45-37-21)27(29,30)31/h4-7,10-11,17,33H,3,8-9H2,1-2H3,(H,35,36,40)
• InChIKey: GUIZKCFBQFQFTK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 168.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate (CID 135982160) is ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1scnc1-n1nc(C(Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)c2cc(OC)c3c(c2F)OCCO3)[nH]c1=O.

What is the InChIKey of ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is GUIZKCFBQFQFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O7S/c1-3-42-24(39)20-23(32-11-46-20)38-26(40)35-22(36-38)17(14-10-15(41-2)18-19(16(14)28)44-9-8-43-18)33-13-6-4-12(5-7-13)21-34-25(45-37-21)27(29,30)31/h4-7,10-11,17,33H,3,8-9H2,1-2H3,(H,35,36,40).

What are the key properties of ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate?

ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 663.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135982160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).