[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate

C27H21F6N7O5S — CID 138505886

IUPAC[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C(F)(F)F)nn1-c1ccc2nc(C)sc2c1
InChIInChI=1S/C27H21F6N7O5S/c1-10-34-16-4-3-13(7-19(16)46-10)40-25(35-26(37-40)27(31,32)33)24-23(44-11(2)42)21(22(43)18(9-41)45-24)39-8-17(36-38-39)12-5-14(28)20(30)15(29)6-12/h3-8,18,21-24,41,43H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1
InChIKeyJPOKECYOTHWRTQ-VLZGJKPMSA-N
MW669.56 g/mol
LogP3.85
Rot. Bonds6

About [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate (PubChem CID 138505886) has the molecular formula C27H21F6N7O5S and a molecular weight of 669.56 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
PubChem CID138505886
Molecular FormulaC27H21F6N7O5S
Molecular Weight669.56 g/mol
Exact Mass669.12
IUPAC Name[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C(F)(F)F)nn1-c1ccc2nc(C)sc2c1
InChIInChI=1S/C27H21F6N7O5S/c1-10-34-16-4-3-13(7-19(16)46-10)40-25(35-26(37-40)27(31,32)33)24-23(44-11(2)42)21(22(43)18(9-41)45-24)39-8-17(36-38-39)12-5-14(28)20(30)15(29)6-12/h3-8,18,21-24,41,43H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1
InChIKeyJPOKECYOTHWRTQ-VLZGJKPMSA-N
XLogP3.85
TPSA150.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate (CID 138505886) is [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C(F)(F)F)nn1-c1ccc2nc(C)sc2c1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?
The InChIKey is JPOKECYOTHWRTQ-VLZGJKPMSA-N. The full InChI is InChI=1S/C27H21F6N7O5S/c1-10-34-16-4-3-13(7-19(16)46-10)40-25(35-26(37-40)27(31,32)33)24-23(44-11(2)42)21(22(43)18(9-41)45-24)39-8-17(36-38-39)12-5-14(28)20(30)15(29)6-12/h3-8,18,21-24,41,43H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 669.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 138505886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).