(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

C21H17N3O2S — CID 1143604

IUPAC(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccccc3)s2)cc1
InChIInChI=1S/C21H17N3O2S/c1-26-18-9-7-16(8-10-18)12-19-14-23-21(27-19)24-20(25)17(13-22)11-15-5-3-2-4-6-15/h2-11,14H,12H2,1H3,(H,23,24,25)/b17-11+
InChIKeyFFSKVADJKHVRMM-GZTJUZNOSA-N
MW375.45 g/mol
LogP4.29
Rot. Bonds6

About (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 1143604) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID1143604
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccccc3)s2)cc1
InChIInChI=1S/C21H17N3O2S/c1-26-18-9-7-16(8-10-18)12-19-14-23-21(27-19)24-20(25)17(13-22)11-15-5-3-2-4-6-15/h2-11,14H,12H2,1H3,(H,23,24,25)/b17-11+
InChIKeyFFSKVADJKHVRMM-GZTJUZNOSA-N
XLogP4.29
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-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

Related Compounds

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 4047095
(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2062971
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1190806
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190866
2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 5161143
(E)-2-cyano-3-(4-fluorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190864
(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide
CID 1180772
2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide
CID 5167844
(E)-2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide
CID 6289656
(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 2063045
2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide
CID 3533638
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910227

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (CID 1143604) is (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is COc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccccc3)s2)cc1.
What is the InChIKey of (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is FFSKVADJKHVRMM-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-26-18-9-7-16(8-10-18)12-19-14-23-21(27-19)24-20(25)17(13-22)11-15-5-3-2-4-6-15/h2-11,14H,12H2,1H3,(H,23,24,25)/b17-11+.
What are the key properties of (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 375.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1143604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).