2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide

C18H17N3O2S — CID 76885777

IUPAC2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
SMILESCCc1ccc(NC(=O)C(C#N)C(=O)C=Cc2csc(C)n2)cc1
InChIInChI=1S/C18H17N3O2S/c1-3-13-4-6-14(7-5-13)21-18(23)16(10-19)17(22)9-8-15-11-24-12(2)20-15/h4-9,11,16H,3H2,1-2H3,(H,21,23)
InChIKeyLETIDBSSBHRRJZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.37
Rot. Bonds6

About 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide

2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide (PubChem CID 76885777) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
PubChem CID76885777
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
SMILESCCc1ccc(NC(=O)C(C#N)C(=O)C=Cc2csc(C)n2)cc1
InChIInChI=1S/C18H17N3O2S/c1-3-13-4-6-14(7-5-13)21-18(23)16(10-19)17(22)9-8-15-11-24-12(2)20-15/h4-9,11,16H,3H2,1-2H3,(H,21,23)
InChIKeyLETIDBSSBHRRJZ-UHFFFAOYSA-N
XLogP3.37
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 103598020
2-cyano-N-(3-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 76885729
(E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide
CID 48908699
tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate
CID 91943202
2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide
CID 154747423
2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide
CID 47275770
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39961753
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55488272
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 41191672
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide?
The IUPAC name of 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide (CID 76885777) is 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide.
What is the SMILES notation for 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide?
The canonical SMILES for 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide is CCc1ccc(NC(=O)C(C#N)C(=O)C=Cc2csc(C)n2)cc1.
What is the InChIKey of 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide?
The InChIKey is LETIDBSSBHRRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-3-13-4-6-14(7-5-13)21-18(23)16(10-19)17(22)9-8-15-11-24-12(2)20-15/h4-9,11,16H,3H2,1-2H3,(H,21,23).
What are the key properties of 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide?
2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide has a molecular weight of 339.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide is sourced from PubChem (CID 76885777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).