6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol

C18H16F3N3O2S — CID 144830384

IUPAC6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
SMILESCN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2O)nc1
InChIInChI=1S/C18H16F3N3O2S/c1-10(22-2)3-4-11-5-8-14(23-9-11)26-13-7-6-12-16(15(13)25)27-17(24-12)18(19,20)21/h3-10,22,25H,1-2H3/b4-3+/t10-/m0/s1
InChIKeyKNIOQUJLWNEFLN-FSIBCCDJSA-N
MW395.41 g/mol
LogP4.83
Rot. Bonds5

About 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol

6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol (PubChem CID 144830384) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
PubChem CID144830384
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
SMILESCN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2O)nc1
InChIInChI=1S/C18H16F3N3O2S/c1-10(22-2)3-4-11-5-8-14(23-9-11)26-13-7-6-12-16(15(13)25)27-17(24-12)18(19,20)21/h3-10,22,25H,1-2H3/b4-3+/t10-/m0/s1
InChIKeyKNIOQUJLWNEFLN-FSIBCCDJSA-N
XLogP4.83
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The IUPAC name of 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol (CID 144830384) is 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol.
What is the SMILES notation for 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The canonical SMILES for 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol is CN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2O)nc1.
What is the InChIKey of 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The InChIKey is KNIOQUJLWNEFLN-FSIBCCDJSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-10(22-2)3-4-11-5-8-14(23-9-11)26-13-7-6-12-16(15(13)25)27-17(24-12)18(19,20)21/h3-10,22,25H,1-2H3/b4-3+/t10-/m0/s1.
What are the key properties of 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol has a molecular weight of 395.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol is sourced from PubChem (CID 144830384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).