(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H19F2N5OS2 — CID 139890386

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1c(CS[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)sc2nccn12
InChIInChI=1S/C19H19F2N5OS2/c1-12-17(29-18-23-5-6-26(12)18)8-28-13(2)19(27,9-25-11-22-10-24-25)15-4-3-14(20)7-16(15)21/h3-7,10-11,13,27H,8-9H2,1-2H3/t13-,19-/m1/s1
InChIKeyDIPIYKVAXXTBSZ-BFUOFWGJSA-N
MW435.53 g/mol
LogP3.78
Rot. Bonds7

About (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139890386) has the molecular formula C19H19F2N5OS2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID139890386
Molecular FormulaC19H19F2N5OS2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1c(CS[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)sc2nccn12
InChIInChI=1S/C19H19F2N5OS2/c1-12-17(29-18-23-5-6-26(12)18)8-28-13(2)19(27,9-25-11-22-10-24-25)15-4-3-14(20)7-16(15)21/h3-7,10-11,13,27H,8-9H2,1-2H3/t13-,19-/m1/s1
InChIKeyDIPIYKVAXXTBSZ-BFUOFWGJSA-N
XLogP3.78
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-2-(2,4-difluorophenyl)-3-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139890414
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(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
(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-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700906
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 15723979
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139890386) is (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1c(CS[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)sc2nccn12.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DIPIYKVAXXTBSZ-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H19F2N5OS2/c1-12-17(29-18-23-5-6-26(12)18)8-28-13(2)19(27,9-25-11-22-10-24-25)15-4-3-14(20)7-16(15)21/h3-7,10-11,13,27H,8-9H2,1-2H3/t13-,19-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 435.53 g/mol, XLogP of 3.78, 7 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-[(3-methylimidazo[2,1-b][1,3]thiazol-2-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139890386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).