[(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate

C24H22F3N3O8S2 — CID 166946997

IUPAC[(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate
SMILESO=C(Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12)OCC1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C24H22F3N3O8S2/c25-24(26,27)10-1-2-17-15(3-10)28-18(40-17)5-30-22(35)13-9-39-8-12(13)14(29-30)4-19(32)37-7-11-20(33)16(6-31)38-23(36)21(11)34/h1-3,8-9,11,16,20-21,23,31,33-34,36H,4-7H2/t11?,16-,20+,21-,23-/m1/s1
InChIKeyLCGXMSVZZUCEMG-HLQGALLISA-N
MW601.58 g/mol
LogP1.27
Rot. Bonds7

About [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate

[(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate (PubChem CID 166946997) has the molecular formula C24H22F3N3O8S2 and a molecular weight of 601.58 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate.

Molecular Properties

Compound Name[(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate
PubChem CID166946997
Molecular FormulaC24H22F3N3O8S2
Molecular Weight601.58 g/mol
Exact Mass601.08
IUPAC Name[(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate
SMILESO=C(Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12)OCC1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C24H22F3N3O8S2/c25-24(26,27)10-1-2-17-15(3-10)28-18(40-17)5-30-22(35)13-9-39-8-12(13)14(29-30)4-19(32)37-7-11-20(33)16(6-31)38-23(36)21(11)34/h1-3,8-9,11,16,20-21,23,31,33-34,36H,4-7H2/t11?,16-,20+,21-,23-/m1/s1
InChIKeyLCGXMSVZZUCEMG-HLQGALLISA-N
XLogP1.27
TPSA164.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate?
The IUPAC name of [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate (CID 166946997) is [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate.
What is the SMILES notation for [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate?
The canonical SMILES for [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate is O=C(Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12)OCC1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O.
What is the InChIKey of [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate?
The InChIKey is LCGXMSVZZUCEMG-HLQGALLISA-N. The full InChI is InChI=1S/C24H22F3N3O8S2/c25-24(26,27)10-1-2-17-15(3-10)28-18(40-17)5-30-22(35)13-9-39-8-12(13)14(29-30)4-19(32)37-7-11-20(33)16(6-31)38-23(36)21(11)34/h1-3,8-9,11,16,20-21,23,31,33-34,36H,4-7H2/t11?,16-,20+,21-,23-/m1/s1.
What are the key properties of [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate?
[(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate has a molecular weight of 601.58 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate is sourced from PubChem (CID 166946997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).