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

C26H24F3N7O4S — CID 138516744

IUPAC(2S,3R,4R,5R,6R)-2-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3nc(C)sc3c2)n1
InChIInChI=1S/C26H24F3N7O4S/c1-3-20-31-26(36(33-20)13-4-5-16-19(8-13)41-11(2)30-16)25-24(39)22(23(38)18(10-37)40-25)35-9-17(32-34-35)12-6-14(27)21(29)15(28)7-12/h4-9,18,22-25,37-39H,3,10H2,1-2H3/t18-,22+,23+,24-,25-/m1/s1
InChIKeyKEJQSGKPEFGPHC-XUAKBXRPSA-N
MW587.58 g/mol
LogP2.82
Rot. Bonds6

About (2S,3R,4R,5R,6R)-2-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516744) has the molecular formula C26H24F3N7O4S and a molecular weight of 587.58 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516744
Molecular FormulaC26H24F3N7O4S
Molecular Weight587.58 g/mol
Exact Mass587.16
IUPAC Name(2S,3R,4R,5R,6R)-2-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3nc(C)sc3c2)n1
InChIInChI=1S/C26H24F3N7O4S/c1-3-20-31-26(36(33-20)13-4-5-16-19(8-13)41-11(2)30-16)25-24(39)22(23(38)18(10-37)40-25)35-9-17(32-34-35)12-6-14(27)21(29)15(28)7-12/h4-9,18,22-25,37-39H,3,10H2,1-2H3/t18-,22+,23+,24-,25-/m1/s1
InChIKeyKEJQSGKPEFGPHC-XUAKBXRPSA-N
XLogP2.82
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 52.82
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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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 130
CID 138516503
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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516744) is (2S,3R,4R,5R,6R)-2-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is CCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3nc(C)sc3c2)n1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is KEJQSGKPEFGPHC-XUAKBXRPSA-N. The full InChI is InChI=1S/C26H24F3N7O4S/c1-3-20-31-26(36(33-20)13-4-5-16-19(8-13)41-11(2)30-16)25-24(39)22(23(38)18(10-37)40-25)35-9-17(32-34-35)12-6-14(27)21(29)15(28)7-12/h4-9,18,22-25,37-39H,3,10H2,1-2H3/t18-,22+,23+,24-,25-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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 587.58 g/mol, XLogP of 2.82, 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-[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-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 138516744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).