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

C17H8BrF3N2OS — CID 4702579

IUPAC3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=C(O)c1ccccc1Br)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H8BrF3N2OS/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
InChIKeyCLXOKEIJOBATDZ-UHFFFAOYSA-N
MW425.23 g/mol
LogP6.03
Rot. Bonds2

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

3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 4702579) has the molecular formula C17H8BrF3N2OS and a molecular weight of 425.23 g/mol. Its IUPAC name is 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
PubChem CID4702579
Molecular FormulaC17H8BrF3N2OS
Molecular Weight425.23 g/mol
Exact Mass423.95
IUPAC Name3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=C(O)c1ccccc1Br)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H8BrF3N2OS/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
InChIKeyCLXOKEIJOBATDZ-UHFFFAOYSA-N
XLogP6.03
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.23
LogP ≤ 56.03
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

(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 135607905
(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile
CID 135607822
(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile
CID 135607917
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
CID 135427147
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3843004
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 97017845
2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444
2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-3-hydroxyprop-2-enenitrile
CID 703436

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 4702579) is 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#CC(=C(O)c1ccccc1Br)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The InChIKey is CLXOKEIJOBATDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrF3N2OS/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.
What are the key properties of 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 425.23 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4702579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).