ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate

C34H28F3N7O5S — CID 142552368

IUPACethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C3OC(c4ccccc4)OCC3O2)n1-c1ccc2nc(C)sc2c1
InChIInChI=1S/C34H28F3N7O5S/c1-3-46-33(45)32-41-40-31(44(32)20-9-10-23-28(13-20)50-17(2)38-23)26-14-25(30-27(48-26)16-47-34(49-30)18-7-5-4-6-8-18)43-15-24(39-42-43)19-11-21(35)29(37)22(36)12-19/h4-13,15,25-27,30,34H,3,14,16H2,1-2H3
InChIKeyUBQFCMKISSLEJD-UHFFFAOYSA-N
MW703.70 g/mol
LogP6.22
Rot. Bonds7

About ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate

ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 142552368) has the molecular formula C34H28F3N7O5S and a molecular weight of 703.70 g/mol. Its IUPAC name is ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate
PubChem CID142552368
Molecular FormulaC34H28F3N7O5S
Molecular Weight703.70 g/mol
Exact Mass703.18
IUPAC Nameethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C3OC(c4ccccc4)OCC3O2)n1-c1ccc2nc(C)sc2c1
InChIInChI=1S/C34H28F3N7O5S/c1-3-46-33(45)32-41-40-31(44(32)20-9-10-23-28(13-20)50-17(2)38-23)26-14-25(30-27(48-26)16-47-34(49-30)18-7-5-4-6-8-18)43-15-24(39-42-43)19-11-21(35)29(37)22(36)12-19/h4-13,15,25-27,30,34H,3,14,16H2,1-2H3
InChIKeyUBQFCMKISSLEJD-UHFFFAOYSA-N
XLogP6.22
TPSA128.30 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.70
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol
CID 142552404
(2S,4aR,6R,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbonyl chloride
CID 156682896
(2S,4aR,6R,7R,8R,8aR)-7-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 155194091
1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
CID 155201759
1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole
CID 142561547
methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
CID 155005702
methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 138505866
4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol
CID 142552618
methyl (4aR,6R,7R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 142552200
(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 155573188
8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 155708987
methyl (4aR,6R,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 156682871

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate (CID 142552368) is ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C3OC(c4ccccc4)OCC3O2)n1-c1ccc2nc(C)sc2c1.
What is the InChIKey of ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is UBQFCMKISSLEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N7O5S/c1-3-46-33(45)32-41-40-31(44(32)20-9-10-23-28(13-20)50-17(2)38-23)26-14-25(30-27(48-26)16-47-34(49-30)18-7-5-4-6-8-18)43-15-24(39-42-43)19-11-21(35)29(37)22(36)12-19/h4-13,15,25-27,30,34H,3,14,16H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate?
ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 703.70 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 142552368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).