5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one

C18H13F3N4O2S — CID 40881548

IUPAC5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1[C@@](O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H13F3N4O2S/c19-18(20,21)17(27,16-23-11-8-4-5-9-12(11)28-16)13-14(22)24-25(15(13)26)10-6-2-1-3-7-10/h1-9,24,27H,22H2/t17-/m1/s1
InChIKeyFNLYRIHCBQSEGH-QGZVFWFLSA-N
MW406.39 g/mol
LogP3.16
Rot. Bonds3

About 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one

5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 40881548) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID40881548
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1[C@@](O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H13F3N4O2S/c19-18(20,21)17(27,16-23-11-8-4-5-9-12(11)28-16)13-14(22)24-25(15(13)26)10-6-2-1-3-7-10/h1-9,24,27H,22H2/t17-/m1/s1
InChIKeyFNLYRIHCBQSEGH-QGZVFWFLSA-N
XLogP3.16
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 17390826
ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate
CID 17390822
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 25444998
(5R)-5-(1,3-benzothiazol-2-ylamino)-3-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 2217204
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CID 17442266
(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
CID 41076702
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135657795
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol
CID 25400450
(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one (CID 40881548) is 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one is Nc1[nH]n(-c2ccccc2)c(=O)c1[C@@](O)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is FNLYRIHCBQSEGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c19-18(20,21)17(27,16-23-11-8-4-5-9-12(11)28-16)13-14(22)24-25(15(13)26)10-6-2-1-3-7-10/h1-9,24,27H,22H2/t17-/m1/s1.
What are the key properties of 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one?
5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 406.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 40881548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).