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

C13H8BrF3N2OS — CID 135607917

IUPAC(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile
SMILESN#C/C(=C(/O)CCBr)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C13H8BrF3N2OS/c14-4-3-10(20)8(6-18)12-19-9-5-7(13(15,16)17)1-2-11(9)21-12/h1-2,5,20H,3-4H2/b10-8-
InChIKeyHTSWEIDEMVSEOI-NTMALXAHSA-N
MW377.19 g/mol
LogP4.89
Rot. Bonds3

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

(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile (PubChem CID 135607917) has the molecular formula C13H8BrF3N2OS and a molecular weight of 377.19 g/mol. Its IUPAC name is (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile
PubChem CID135607917
Molecular FormulaC13H8BrF3N2OS
Molecular Weight377.19 g/mol
Exact Mass375.95
IUPAC Name(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile
SMILESN#C/C(=C(/O)CCBr)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C13H8BrF3N2OS/c14-4-3-10(20)8(6-18)12-19-9-5-7(13(15,16)17)1-2-11(9)21-12/h1-2,5,20H,3-4H2/b10-8-
InChIKeyHTSWEIDEMVSEOI-NTMALXAHSA-N
XLogP4.89
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile
CID 135607822
3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 4702579
(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 135607905
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
CID 170997464
3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3843004
3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3420463
[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
CID 2339100
(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633047
2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 23386816
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633045

Frequently Asked Questions

What is the IUPAC name of (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile?
The IUPAC name of (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile (CID 135607917) is (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile.
What is the SMILES notation for (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile?
The canonical SMILES for (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile is N#C/C(=C(/O)CCBr)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile?
The InChIKey is HTSWEIDEMVSEOI-NTMALXAHSA-N. The full InChI is InChI=1S/C13H8BrF3N2OS/c14-4-3-10(20)8(6-18)12-19-9-5-7(13(15,16)17)1-2-11(9)21-12/h1-2,5,20H,3-4H2/b10-8-.
What are the key properties of (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile?
(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile has a molecular weight of 377.19 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile is sourced from PubChem (CID 135607917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).