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

C24H20F3N7O4S — CID 138516472

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc2ccc(-c3cnnn3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIInChI=1S/C24H20F3N7O4S/c1-10-29-15-3-2-11(6-19(15)39-10)17-7-28-31-34(17)24-23(37)21(22(36)18(9-35)38-24)33-8-16(30-32-33)12-4-13(25)20(27)14(26)5-12/h2-8,18,21-24,35-37H,9H2,1H3/t18-,21+,22+,23-,24-/m1/s1
InChIKeyKBIOPOPPNORDIZ-VLZGJKPMSA-N
MW559.53 g/mol
LogP2.39
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516472) has the molecular formula C24H20F3N7O4S and a molecular weight of 559.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516472
Molecular FormulaC24H20F3N7O4S
Molecular Weight559.53 g/mol
Exact Mass559.12
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc2ccc(-c3cnnn3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIInChI=1S/C24H20F3N7O4S/c1-10-29-15-3-2-11(6-19(15)39-10)17-7-28-31-34(17)24-23(37)21(22(36)18(9-35)38-24)33-8-16(30-32-33)12-4-13(25)20(27)14(26)5-12/h2-8,18,21-24,35-37H,9H2,1H3/t18-,21+,22+,23-,24-/m1/s1
InChIKeyKBIOPOPPNORDIZ-VLZGJKPMSA-N
XLogP2.39
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-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
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797802
US11267811, Example A74
CID 138505791
US11267811, Example 130
CID 138516503
US11267811, Example 267
CID 138516744
US11267811, Example 143
CID 138516814
US11267811, Example 213
CID 138516902
US11267811, Example 132
CID 138516966
US11267811, Example 139
CID 138516979
US11267811, Example 215
CID 138517085
US11267811, Example A8
CID 156376730
US11267811, Example 191
CID 156682894

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516472) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1nc2ccc(-c3cnnn3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is KBIOPOPPNORDIZ-VLZGJKPMSA-N. The full InChI is InChI=1S/C24H20F3N7O4S/c1-10-29-15-3-2-11(6-19(15)39-10)17-7-28-31-34(17)24-23(37)21(22(36)18(9-35)38-24)33-8-16(30-32-33)12-4-13(25)20(27)14(26)5-12/h2-8,18,21-24,35-37H,9H2,1H3/t18-,21+,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 559.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(2-methyl-1,3-benzothiazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).