(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile

C19H22BrN3OS — CID 135766948

IUPAC(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
SMILESCCCN(CCC)C/C(O)=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H22BrN3OS/c1-3-9-23(10-4-2)12-18(24)16(11-21)19-22-17(13-25-19)14-5-7-15(20)8-6-14/h5-8,13,24H,3-4,9-10,12H2,1-2H3/b18-16-
InChIKeyPNJIPHZGLMARGH-VLGSPTGOSA-N
MW420.38 g/mol
LogP5.49
Rot. Bonds8

About (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile

(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile (PubChem CID 135766948) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
PubChem CID135766948
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC Name(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
SMILESCCCN(CCC)C/C(O)=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H22BrN3OS/c1-3-9-23(10-4-2)12-18(24)16(11-21)19-22-17(13-25-19)14-5-7-15(20)8-6-14/h5-8,13,24H,3-4,9-10,12H2,1-2H3/b18-16-
InChIKeyPNJIPHZGLMARGH-VLGSPTGOSA-N
XLogP5.49
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.49
H-Bond Donors ≤ 51
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)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium
CID 135666944
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
CID 135796348
butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
CID 135666936
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile
CID 4206918
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
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
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
CID 135577581

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile (CID 135766948) is (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile is CCCN(CCC)C/C(O)=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile?
The InChIKey is PNJIPHZGLMARGH-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H22BrN3OS/c1-3-9-23(10-4-2)12-18(24)16(11-21)19-22-17(13-25-19)14-5-7-15(20)8-6-14/h5-8,13,24H,3-4,9-10,12H2,1-2H3/b18-16-.
What are the key properties of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile?
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile has a molecular weight of 420.38 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 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]-4-(dipropylamino)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135766948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).