(E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

C16H17N3OS — CID 51003719

IUPAC(E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)NC2=NCCS2)cc1
InChIInChI=1S/C16H17N3OS/c1-11(2)13-5-3-12(4-6-13)9-14(10-17)15(20)19-16-18-7-8-21-16/h3-6,9,11H,7-8H2,1-2H3,(H,18,19,20)/b14-9+
InChIKeyOOYLOZILAZZRIC-NTEUORMPSA-N
MW299.40 g/mol
LogP2.94
Rot. Bonds3

About (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 51003719) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID51003719
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)NC2=NCCS2)cc1
InChIInChI=1S/C16H17N3OS/c1-11(2)13-5-3-12(4-6-13)9-14(10-17)15(20)19-16-18-7-8-21-16/h3-6,9,11H,7-8H2,1-2H3,(H,18,19,20)/b14-9+
InChIKeyOOYLOZILAZZRIC-NTEUORMPSA-N
XLogP2.94
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 51003719) is (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C(\C#N)C(=O)NC2=NCCS2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is OOYLOZILAZZRIC-NTEUORMPSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11(2)13-5-3-12(4-6-13)9-14(10-17)15(20)19-16-18-7-8-21-16/h3-6,9,11H,7-8H2,1-2H3,(H,18,19,20)/b14-9+.
What are the key properties of (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 299.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 51003719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).