(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

C18H12F4N4OS — CID 10573484

IUPAC(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESO[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C18H12F4N4OS/c19-11-5-6-12(13(20)7-11)17(27,8-26-10-23-9-24-26)18(21,22)16-25-14-3-1-2-4-15(14)28-16/h1-7,9-10,27H,8H2/t17-/m0/s1
InChIKeyAGVCVCMLFWJCJD-KRWDZBQOSA-N
MW408.38 g/mol
LogP3.85
Rot. Bonds5

About (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 10573484) has the molecular formula C18H12F4N4OS and a molecular weight of 408.38 g/mol. Its IUPAC name is (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID10573484
Molecular FormulaC18H12F4N4OS
Molecular Weight408.38 g/mol
Exact Mass408.07
IUPAC Name(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESO[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C18H12F4N4OS/c19-11-5-6-12(13(20)7-11)17(27,8-26-10-23-9-24-26)18(21,22)16-25-14-3-1-2-4-15(14)28-16/h1-7,9-10,27H,8H2/t17-/m0/s1
InChIKeyAGVCVCMLFWJCJD-KRWDZBQOSA-N
XLogP3.85
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138998
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71139096
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816852
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
2-(2,4-difluorophenyl)-1-(2-methylbenzimidazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 513486
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 178072378

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 10573484) is (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is O[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1nc2ccccc2s1.
What is the InChIKey of (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is AGVCVCMLFWJCJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H12F4N4OS/c19-11-5-6-12(13(20)7-11)17(27,8-26-10-23-9-24-26)18(21,22)16-25-14-3-1-2-4-15(14)28-16/h1-7,9-10,27H,8H2/t17-/m0/s1.
What are the key properties of (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 408.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 10573484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).