(Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C17H8F4N2OS — CID 2955100

IUPAC(Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccccc1F)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H8F4N2OS/c18-12-4-2-1-3-10(12)15(24)11(8-22)16-23-13-7-9(17(19,20)21)5-6-14(13)25-16/h1-7,24H/b15-11-
InChIKeyAAIFGBMIUDGWIE-PTNGSMBKSA-N
MW364.32 g/mol
LogP5.40
Rot. Bonds2

About (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

(Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 2955100) has the molecular formula C17H8F4N2OS and a molecular weight of 364.32 g/mol. Its IUPAC name is (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
PubChem CID2955100
Molecular FormulaC17H8F4N2OS
Molecular Weight364.32 g/mol
Exact Mass364.03
IUPAC Name(Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccccc1F)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H8F4N2OS/c18-12-4-2-1-3-10(12)15(24)11(8-22)16-23-13-7-9(17(19,20)21)5-6-14(13)25-16/h1-7,24H/b15-11-
InChIKeyAAIFGBMIUDGWIE-PTNGSMBKSA-N
XLogP5.40
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
2-(1,3-Benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyacrylonitrile
CID 2865056
2-(4-Fluorophenyl)-6-hydroxybenzothiazole
CID 16734166
4-[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
CID 404999
5-Fluoro-2-(3-hydroxyphenyl)benzothiazole
CID 404991
6-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 404998
5-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 405006
Benzothiazol-2-yl-phenyl-methanol
CID 257798
[2-(1,3-Benzothiazol-2-yl)phenyl]methanol
CID 4596794
(2Z)-2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
CID 2873426
1-(1,3-Benzothiazol-2-yl)-1-(2-methylphenyl)ethanol
CID 52942726
1-(1,3-Benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
CID 52947599

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 2955100) is (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#C/C(=C(/O)c1ccccc1F)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The InChIKey is AAIFGBMIUDGWIE-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H8F4N2OS/c18-12-4-2-1-3-10(12)15(24)11(8-22)16-23-13-7-9(17(19,20)21)5-6-14(13)25-16/h1-7,24H/b15-11-.
What are the key properties of (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
(Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 364.32 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2955100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).