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

C25H23F2N7O5S — CID 138516552

IUPAC(2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
SMILESCOc1cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)nn2)cc(F)c1F
InChIInChI=1S/C25H23F2N7O5S/c1-11-30-15-4-3-13(7-19(15)40-11)34-25(28-10-29-34)24-23(37)21(22(36)18(9-35)39-24)33-8-16(31-32-33)12-5-14(26)20(27)17(6-12)38-2/h3-8,10,18,21-24,35-37H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1
InChIKeyLLYICJZVHIAYQN-VLZGJKPMSA-N
MW571.57 g/mol
LogP2.13
Rot. Bonds6

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

(2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol (PubChem CID 138516552) has the molecular formula C25H23F2N7O5S and a molecular weight of 571.57 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
PubChem CID138516552
Molecular FormulaC25H23F2N7O5S
Molecular Weight571.57 g/mol
Exact Mass571.14
IUPAC Name(2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
SMILESCOc1cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)nn2)cc(F)c1F
InChIInChI=1S/C25H23F2N7O5S/c1-11-30-15-4-3-13(7-19(15)40-11)34-25(28-10-29-34)24-23(37)21(22(36)18(9-35)39-24)33-8-16(31-32-33)12-5-14(26)20(27)17(6-12)38-2/h3-8,10,18,21-24,35-37H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1
InChIKeyLLYICJZVHIAYQN-VLZGJKPMSA-N
XLogP2.13
TPSA153.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-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 130
CID 138516503
US11267811, Example 219
CID 138516564
US11267811, Example 305
CID 138516571
US11267811, Example 265
CID 138516579

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol (CID 138516552) is (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol is COc1cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)nn2)cc(F)c1F.
What is the InChIKey of (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol?
The InChIKey is LLYICJZVHIAYQN-VLZGJKPMSA-N. The full InChI is InChI=1S/C25H23F2N7O5S/c1-11-30-15-4-3-13(7-19(15)40-11)34-25(28-10-29-34)24-23(37)21(22(36)18(9-35)39-24)33-8-16(31-32-33)12-5-14(26)20(27)17(6-12)38-2/h3-8,10,18,21-24,35-37H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol?
(2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol has a molecular weight of 571.57 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol is sourced from PubChem (CID 138516552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).