[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium

C18H21BrN3OS+ — CID 135666944

IUPAC[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium
SMILESCCCC[NH+](C)C/C(O)=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H20BrN3OS/c1-3-4-9-22(2)11-17(23)15(10-20)18-21-16(12-24-18)13-5-7-14(19)8-6-13/h5-8,12,23H,3-4,9,11H2,1-2H3/p+1/b17-15-
InChIKeyZKVDEYOAJUSLRN-ICFOKQHNSA-O
MW407.36 g/mol
LogP3.68
Rot. Bonds7

About [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium

[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium (PubChem CID 135666944) has the molecular formula C18H21BrN3OS+ and a molecular weight of 407.36 g/mol. Its IUPAC name is [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium.

Molecular Properties

Compound Name[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium
PubChem CID135666944
Molecular FormulaC18H21BrN3OS+
Molecular Weight407.36 g/mol
Exact Mass406.06
IUPAC Name[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium
SMILESCCCC[NH+](C)C/C(O)=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H20BrN3OS/c1-3-4-9-22(2)11-17(23)15(10-20)18-21-16(12-24-18)13-5-7-14(19)8-6-13/h5-8,12,23H,3-4,9,11H2,1-2H3/p+1/b17-15-
InChIKeyZKVDEYOAJUSLRN-ICFOKQHNSA-O
XLogP3.68
TPSA61.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
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

butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
CID 135666936
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
CID 135766948
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
CID 135796348
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile
CID 4206918
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile
CID 560776
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140
(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
CID 135725998
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 2840041
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium?
The IUPAC name of [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium (CID 135666944) is [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium.
What is the SMILES notation for [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium?
The canonical SMILES for [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium is CCCC[NH+](C)C/C(O)=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium?
The InChIKey is ZKVDEYOAJUSLRN-ICFOKQHNSA-O. The full InChI is InChI=1S/C18H20BrN3OS/c1-3-4-9-22(2)11-17(23)15(10-20)18-21-16(12-24-18)13-5-7-14(19)8-6-13/h5-8,12,23H,3-4,9,11H2,1-2H3/p+1/b17-15-.
What are the key properties of [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium?
[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium has a molecular weight of 407.36 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium is sourced from PubChem (CID 135666944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).