[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate

C18H16N2O2S — CID 70259707

IUPAC[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)=C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H16N2O2S/c1-4-16(22-18(21)12(2)3)14(10-19)17-20-15(11-23-17)13-8-6-5-7-9-13/h5-9,11H,2,4H2,1,3H3
InChIKeyHZAFVDMQUYCENS-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.57
Rot. Bonds5

About [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate

[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate (PubChem CID 70259707) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
PubChem CID70259707
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)=C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H16N2O2S/c1-4-16(22-18(21)12(2)3)14(10-19)17-20-15(11-23-17)13-8-6-5-7-9-13/h5-9,11H,2,4H2,1,3H3
InChIKeyHZAFVDMQUYCENS-UHFFFAOYSA-N
XLogP4.57
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate
CID 139782996
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
(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
ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
CID 135577581
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
potassium 4-phenyl-1,3-thiazole-2-carboxylate
CID 59635440
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9366221
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
CID 135766948
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 161224499
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930

Frequently Asked Questions

What is the IUPAC name of [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate (CID 70259707) is [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)=C(C#N)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate?
The InChIKey is HZAFVDMQUYCENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-4-16(22-18(21)12(2)3)14(10-19)17-20-15(11-23-17)13-8-6-5-7-9-13/h5-9,11H,2,4H2,1,3H3.
What are the key properties of [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate?
[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate has a molecular weight of 324.41 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 70259707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).