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

C17H15N3O3S — CID 103598020

IUPAC2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
SMILESCOc1ccc(NC(=O)C(C#N)C(=O)C=Cc2csc(C)n2)cc1
InChIInChI=1S/C17H15N3O3S/c1-11-19-13(10-24-11)5-8-16(21)15(9-18)17(22)20-12-3-6-14(23-2)7-4-12/h3-8,10,15H,1-2H3,(H,20,22)
InChIKeyWCTFYZOPNGZGOH-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.82
Rot. Bonds6

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

2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide (PubChem CID 103598020) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
PubChem CID103598020
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
SMILESCOc1ccc(NC(=O)C(C#N)C(=O)C=Cc2csc(C)n2)cc1
InChIInChI=1S/C17H15N3O3S/c1-11-19-13(10-24-11)5-8-16(21)15(9-18)17(22)20-12-3-6-14(23-2)7-4-12/h3-8,10,15H,1-2H3,(H,20,22)
InChIKeyWCTFYZOPNGZGOH-UHFFFAOYSA-N
XLogP2.82
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-(3-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 76885729
2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 76885777
tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate
CID 91943202
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55488272
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142107
2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895490
(Z,2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-7-phenylhept-6-enamide
CID 98529487
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 17429631
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 51324567
(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-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide?
The IUPAC name of 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide (CID 103598020) is 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide.
What is the SMILES notation for 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide?
The canonical SMILES for 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide is COc1ccc(NC(=O)C(C#N)C(=O)C=Cc2csc(C)n2)cc1.
What is the InChIKey of 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide?
The InChIKey is WCTFYZOPNGZGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11-19-13(10-24-11)5-8-16(21)15(9-18)17(22)20-12-3-6-14(23-2)7-4-12/h3-8,10,15H,1-2H3,(H,20,22).
What are the key properties of 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide?
2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide has a molecular weight of 341.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide is sourced from PubChem (CID 103598020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).