1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

C13H10F3N3O2S — CID 17390826

IUPAC1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESCc1noc(N)c1C(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C13H10F3N3O2S/c1-6-9(10(17)21-19-6)12(20,13(14,15)16)11-18-7-4-2-3-5-8(7)22-11/h2-5,20H,17H2,1H3
InChIKeyLSRHFVNYUDLWRH-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.97
Rot. Bonds2

About 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (PubChem CID 17390826) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
PubChem CID17390826
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC Name1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESCc1noc(N)c1C(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C13H10F3N3O2S/c1-6-9(10(17)21-19-6)12(20,13(14,15)16)11-18-7-4-2-3-5-8(7)22-11/h2-5,20H,17H2,1H3
InChIKeyLSRHFVNYUDLWRH-UHFFFAOYSA-N
XLogP2.97
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol
CID 134833260
ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate
CID 17390822
5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one
CID 40881548
(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
(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
CID 41076702
(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol
CID 25400450
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol
CID 121457838
(2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol
CID 2478649
(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
CID 25362945
2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole
CID 10881727

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (CID 17390826) is 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is Cc1noc(N)c1C(O)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The InChIKey is LSRHFVNYUDLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c1-6-9(10(17)21-19-6)12(20,13(14,15)16)11-18-7-4-2-3-5-8(7)22-11/h2-5,20H,17H2,1H3.
What are the key properties of 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol has a molecular weight of 329.30 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 17390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).