(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile

C17H17BrN3O2S+ — CID 135796348

IUPAC(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
SMILESN#C/C(=C(/O)C[NH+]1CCOCC1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H16BrN3O2S/c18-13-3-1-12(2-4-13)15-11-24-17(20-15)14(9-19)16(22)10-21-5-7-23-8-6-21/h1-4,11,22H,5-8,10H2/p+1/b16-14-
InChIKeyQGXIBXSGFGLTLL-PEZBUJJGSA-O
MW407.31 g/mol
LogP2.28
Rot. Bonds4

About (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile

(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile (PubChem CID 135796348) has the molecular formula C17H17BrN3O2S+ and a molecular weight of 407.31 g/mol. Its IUPAC name is (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
PubChem CID135796348
Molecular FormulaC17H17BrN3O2S+
Molecular Weight407.31 g/mol
Exact Mass406.02
IUPAC Name(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
SMILESN#C/C(=C(/O)C[NH+]1CCOCC1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H16BrN3O2S/c18-13-3-1-12(2-4-13)15-11-24-17(20-15)14(9-19)16(22)10-21-5-7-23-8-6-21/h1-4,11,22H,5-8,10H2/p+1/b16-14-
InChIKeyQGXIBXSGFGLTLL-PEZBUJJGSA-O
XLogP2.28
TPSA70.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
CID 135766948
[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium
CID 135666944
(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)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
CID 135666939
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
butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
CID 135666936
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736358
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile (CID 135796348) is (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile is N#C/C(=C(/O)C[NH+]1CCOCC1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile?
The InChIKey is QGXIBXSGFGLTLL-PEZBUJJGSA-O. The full InChI is InChI=1S/C17H16BrN3O2S/c18-13-3-1-12(2-4-13)15-11-24-17(20-15)14(9-19)16(22)10-21-5-7-23-8-6-21/h1-4,11,22H,5-8,10H2/p+1/b16-14-.
What are the key properties of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile?
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile has a molecular weight of 407.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile is sourced from PubChem (CID 135796348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).