(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile

C12H5BrClF3N2OS — CID 135607822

IUPAC(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile
SMILESN#C/C(=C(/O)C(Cl)Br)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H5BrClF3N2OS/c13-10(14)9(20)6(4-18)11-19-7-3-5(12(15,16)17)1-2-8(7)21-11/h1-3,10,20H/b9-6-
InChIKeyRXZBEOXNTHIGLD-TWGQIWQCSA-N
MW397.60 g/mol
LogP5.07
Rot. Bonds2

About (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile

(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile (PubChem CID 135607822) has the molecular formula C12H5BrClF3N2OS and a molecular weight of 397.60 g/mol. Its IUPAC name is (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile
PubChem CID135607822
Molecular FormulaC12H5BrClF3N2OS
Molecular Weight397.60 g/mol
Exact Mass395.89
IUPAC Name(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile
SMILESN#C/C(=C(/O)C(Cl)Br)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H5BrClF3N2OS/c13-10(14)9(20)6(4-18)11-19-7-3-5(12(15,16)17)1-2-8(7)21-11/h1-3,10,20H/b9-6-
InChIKeyRXZBEOXNTHIGLD-TWGQIWQCSA-N
XLogP5.07
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.07
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)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile
CID 135607917
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
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633047
(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
CID 170997464
3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3420463
3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3843004
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633071
2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 23386816
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790

Frequently Asked Questions

What is the IUPAC name of (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile?
The IUPAC name of (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile (CID 135607822) is (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile?
The canonical SMILES for (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile is N#C/C(=C(/O)C(Cl)Br)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile?
The InChIKey is RXZBEOXNTHIGLD-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H5BrClF3N2OS/c13-10(14)9(20)6(4-18)11-19-7-3-5(12(15,16)17)1-2-8(7)21-11/h1-3,10,20H/b9-6-.
What are the key properties of (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile?
(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile has a molecular weight of 397.60 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile is sourced from PubChem (CID 135607822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).