(2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C23H18Cl2F2N4OS2 — CID 139722312

IUPAC(2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](Sc1nc(C=Cc2cccc(Cl)c2Cl)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H18Cl2F2N4OS2/c1-14(23(32,11-31-13-28-12-29-31)18-8-6-16(26)9-20(18)27)34-22-30-17(10-33-22)7-5-15-3-2-4-19(24)21(15)25/h2-10,12-14,32H,11H2,1H3/t14-,23-/m1/s1
InChIKeyWWEBJQURAJHION-QKFKETGDSA-N
MW539.46 g/mol
LogP6.56
Rot. Bonds8

About (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139722312) has the molecular formula C23H18Cl2F2N4OS2 and a molecular weight of 539.46 g/mol. Its IUPAC name is (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID139722312
Molecular FormulaC23H18Cl2F2N4OS2
Molecular Weight539.46 g/mol
Exact Mass538.03
IUPAC Name(2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](Sc1nc(C=Cc2cccc(Cl)c2Cl)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H18Cl2F2N4OS2/c1-14(23(32,11-31-13-28-12-29-31)18-8-6-16(26)9-20(18)27)34-22-30-17(10-33-22)7-5-15-3-2-4-19(24)21(15)25/h2-10,12-14,32H,11H2,1H3/t14-,23-/m1/s1
InChIKeyWWEBJQURAJHION-QKFKETGDSA-N
XLogP6.56
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[(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-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 57088673
(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
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
(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
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
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)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate
CID 88524749

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139722312) is (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](Sc1nc(C=Cc2cccc(Cl)c2Cl)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is WWEBJQURAJHION-QKFKETGDSA-N. The full InChI is InChI=1S/C23H18Cl2F2N4OS2/c1-14(23(32,11-31-13-28-12-29-31)18-8-6-16(26)9-20(18)27)34-22-30-17(10-33-22)7-5-15-3-2-4-19(24)21(15)25/h2-10,12-14,32H,11H2,1H3/t14-,23-/m1/s1.
What are the key properties of (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 539.46 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139722312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).