(3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C23H21F2N5O2S2 — CID 67700996

IUPAC(3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCOc1ccc(C=Cc2nsc(S[C@H](C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C23H21F2N5O2S2/c1-15(23(31,12-30-14-26-13-27-30)19-9-6-17(24)11-20(19)25)33-22-28-21(29-34-22)10-5-16-3-7-18(32-2)8-4-16/h3-11,13-15,31H,12H2,1-2H3/t15-,23?/m1/s1
InChIKeyXIOXRTVYXFHTQS-NKTHEXPSSA-N
MW501.58 g/mol
LogP4.66
Rot. Bonds9

About (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67700996) has the molecular formula C23H21F2N5O2S2 and a molecular weight of 501.58 g/mol. Its IUPAC name is (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67700996
Molecular FormulaC23H21F2N5O2S2
Molecular Weight501.58 g/mol
Exact Mass501.11
IUPAC Name(3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCOc1ccc(C=Cc2nsc(S[C@H](C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C23H21F2N5O2S2/c1-15(23(31,12-30-14-26-13-27-30)19-9-6-17(24)11-20(19)25)33-22-28-21(29-34-22)10-5-16-3-7-18(32-2)8-4-16/h3-11,13-15,31H,12H2,1-2H3/t15-,23?/m1/s1
InChIKeyXIOXRTVYXFHTQS-NKTHEXPSSA-N
XLogP4.66
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

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
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
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
(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
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(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
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66999520
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 23052479

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67700996) is (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is COc1ccc(C=Cc2nsc(S[C@H](C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1.
What is the InChIKey of (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is XIOXRTVYXFHTQS-NKTHEXPSSA-N. The full InChI is InChI=1S/C23H21F2N5O2S2/c1-15(23(31,12-30-14-26-13-27-30)19-9-6-17(24)11-20(19)25)33-22-28-21(29-34-22)10-5-16-3-7-18(32-2)8-4-16/h3-11,13-15,31H,12H2,1-2H3/t15-,23?/m1/s1.
What are the key properties of (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 501.58 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67700996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).