(2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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

C25H22F3N7O4S — CID 138517040

IUPAC(2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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
SMILESCc1nc2cc(C)c(-n3ncnc3[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/C25H22F3N7O4S/c1-10-3-15-19(40-11(2)31-15)6-17(10)35-25(29-9-30-35)24-23(38)21(22(37)18(8-36)39-24)34-7-16(32-33-34)12-4-13(26)20(28)14(27)5-12/h3-7,9,18,21-24,36-38H,8H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1
InChIKeyPNJJYPKCKWGJIU-VLZGJKPMSA-N
MW573.56 g/mol
LogP2.56
Rot. Bonds5

About (2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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-[2-(2,5-dimethyl-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 138517040) has the molecular formula C25H22F3N7O4S and a molecular weight of 573.56 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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-[2-(2,5-dimethyl-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 CID138517040
Molecular FormulaC25H22F3N7O4S
Molecular Weight573.56 g/mol
Exact Mass573.14
IUPAC Name(2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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
SMILESCc1nc2cc(C)c(-n3ncnc3[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/C25H22F3N7O4S/c1-10-3-15-19(40-11(2)31-15)6-17(10)35-25(29-9-30-35)24-23(38)21(22(37)18(8-36)39-24)34-7-16(32-33-34)12-4-13(26)20(28)14(27)5-12/h3-7,9,18,21-24,36-38H,8H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1
InChIKeyPNJJYPKCKWGJIU-VLZGJKPMSA-N
XLogP2.56
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 52.56
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-[2-(2,5-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11267811, Example 45
CID 138516432
US11267811, Example A29
CID 138516433
US11267811, Example 46
CID 138516702
US11267811, Example 51
CID 156376701
US11267811, Example A70
CID 156376740
US11267811, Example A74
CID 138505791
US11267811, Example A22
CID 138516444
US11267811, Example 130
CID 138516503
US11267811, Example 232
CID 138516552
US11267811, Example 219
CID 138516564
US11267811, Example 305
CID 138516571
US11267811, Example 265
CID 138516579

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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-[2-(2,5-dimethyl-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 138517040) is (2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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-[2-(2,5-dimethyl-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-[2-(2,5-dimethyl-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 Cc1nc2cc(C)c(-n3ncnc3[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 (2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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 PNJJYPKCKWGJIU-VLZGJKPMSA-N. The full InChI is InChI=1S/C25H22F3N7O4S/c1-10-3-15-19(40-11(2)31-15)6-17(10)35-25(29-9-30-35)24-23(38)21(22(37)18(8-36)39-24)34-7-16(32-33-34)12-4-13(26)20(28)14(27)5-12/h3-7,9,18,21-24,36-38H,8H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[2-(2,5-dimethyl-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-[2-(2,5-dimethyl-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 573.56 g/mol, XLogP of 2.56, 5 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-[2-(2,5-dimethyl-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 138517040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).