(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

C25H23F2N5OS2 — CID 139890414

IUPAC(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
SMILESCc1ccc(-c2cn3cc(CS[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)sc3n2)cc1
InChIInChI=1S/C25H23F2N5OS2/c1-16-3-5-18(6-4-16)23-11-31-10-20(35-24(31)30-23)12-34-17(2)25(33,13-32-15-28-14-29-32)21-8-7-19(26)9-22(21)27/h3-11,14-15,17,33H,12-13H2,1-2H3/t17-,25-/m1/s1
InChIKeyXTPHQRDLDAEMJL-CRICUBBOSA-N
MW511.62 g/mol
LogP5.45
Rot. Bonds8

About (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

(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 (PubChem CID 139890414) has the molecular formula C25H23F2N5OS2 and a molecular weight of 511.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139890414
Molecular FormulaC25H23F2N5OS2
Molecular Weight511.62 g/mol
Exact Mass511.13
IUPAC Name(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
SMILESCc1ccc(-c2cn3cc(CS[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)sc3n2)cc1
InChIInChI=1S/C25H23F2N5OS2/c1-16-3-5-18(6-4-16)23-11-31-10-20(35-24(31)30-23)12-34-17(2)25(33,13-32-15-28-14-29-32)21-8-7-19(26)9-22(21)27/h3-11,14-15,17,33H,12-13H2,1-2H3/t17-,25-/m1/s1
InChIKeyXTPHQRDLDAEMJL-CRICUBBOSA-N
XLogP5.45
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
2-(2,4-difluorophenyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175025315
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(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
(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-(3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67699699
2-(4-cyanophenyl)-N-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 5480221
(2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148426
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-c2cn3cc(CS[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)sc3n2)cc1.
What is the InChIKey of (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?
The InChIKey is XTPHQRDLDAEMJL-CRICUBBOSA-N. The full InChI is InChI=1S/C25H23F2N5OS2/c1-16-3-5-18(6-4-16)23-11-31-10-20(35-24(31)30-23)12-34-17(2)25(33,13-32-15-28-14-29-32)21-8-7-19(26)9-22(21)27/h3-11,14-15,17,33H,12-13H2,1-2H3/t17-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.62 g/mol, XLogP of 5.45, 8 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-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139890414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).