(2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C24H20F3N7O4S — CID 138516503

IUPAC(2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2Cc2nc3ccccc3s2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H20F3N7O4S/c25-12-5-11(6-13(26)19(12)27)15-7-34(32-30-15)20-21(36)16(9-35)38-23(22(20)37)24-31-28-10-33(24)8-18-29-14-3-1-2-4-17(14)39-18/h1-7,10,16,20-23,35-37H,8-9H2/t16-,20+,21+,22-,23-/m1/s1
InChIKeyQAYYORMVWXEIKP-HWLDZIHSSA-N
MW559.53 g/mol
LogP2.01
Rot. Bonds6

About (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516503) has the molecular formula C24H20F3N7O4S and a molecular weight of 559.53 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516503
Molecular FormulaC24H20F3N7O4S
Molecular Weight559.53 g/mol
Exact Mass559.12
IUPAC Name(2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2Cc2nc3ccccc3s2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H20F3N7O4S/c25-12-5-11(6-13(26)19(12)27)15-7-34(32-30-15)20-21(36)16(9-35)38-23(22(20)37)24-31-28-10-33(24)8-18-29-14-3-1-2-4-17(14)39-18/h1-7,10,16,20-23,35-37H,8-9H2/t16-,20+,21+,22-,23-/m1/s1
InChIKeyQAYYORMVWXEIKP-HWLDZIHSSA-N
XLogP2.01
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

US11267811, Example 45
CID 138516432
US11267811, Example A29
CID 138516433
US11267811, Example 46
CID 138516702
US11267811, Example 49
CID 138517040
US11267811, Example 51
CID 156376701
US11267811, Example A70
CID 156376740
US11267811, Example A74
CID 138505791
US11267811, Example A22
CID 138516444
US11267811, Example 8
CID 138516472
US11267811, Example 111
CID 138516493
US11267811, Example 169
CID 138516533
US11267811, Example 168
CID 138516535

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516503) is (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2nncn2Cc2nc3ccccc3s2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is QAYYORMVWXEIKP-HWLDZIHSSA-N. The full InChI is InChI=1S/C24H20F3N7O4S/c25-12-5-11(6-13(26)19(12)27)15-7-34(32-30-15)20-21(36)16(9-35)38-23(22(20)37)24-31-28-10-33(24)8-18-29-14-3-1-2-4-17(14)39-18/h1-7,10,16,20-23,35-37H,8-9H2/t16-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 559.53 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[4-(1,3-benzothiazol-2-ylmethyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).