(2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C17H14F2N4OS3 — CID 57088673

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](Sc1nsc2cscc12)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N4OS3/c1-10(26-16-12-5-25-6-15(12)27-22-16)17(24,7-23-9-20-8-21-23)13-3-2-11(18)4-14(13)19/h2-6,8-10,24H,7H2,1H3/t10-,17-/m1/s1
InChIKeyVFGRFBLWXAZXMP-BMLIUANNSA-N
MW424.52 g/mol
LogP4.30
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 57088673) has the molecular formula C17H14F2N4OS3 and a molecular weight of 424.52 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID57088673
Molecular FormulaC17H14F2N4OS3
Molecular Weight424.52 g/mol
Exact Mass424.03
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](Sc1nsc2cscc12)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N4OS3/c1-10(26-16-12-5-25-6-15(12)27-22-16)17(24,7-23-9-20-8-21-23)13-3-2-11(18)4-14(13)19/h2-6,8-10,24H,7H2,1H3/t10-,17-/m1/s1
InChIKeyVFGRFBLWXAZXMP-BMLIUANNSA-N
XLogP4.30
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700906
(3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700909
(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139722338
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-[[3-(phenoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67698992
2-(2,4-difluorophenyl)-3-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67699699
(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139722311
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol
CID 67699570
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
2-(2,4-difluorophenyl)-3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700992

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 57088673) is (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](Sc1nsc2cscc12)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is VFGRFBLWXAZXMP-BMLIUANNSA-N. The full InChI is InChI=1S/C17H14F2N4OS3/c1-10(26-16-12-5-25-6-15(12)27-22-16)17(24,7-23-9-20-8-21-23)13-3-2-11(18)4-14(13)19/h2-6,8-10,24H,7H2,1H3/t10-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 424.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 57088673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).