(E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide

C25H21N3O2S — CID 108770515

IUPAC(E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cccc(-c3csc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C25H21N3O2S/c1-2-30-22-11-8-18(9-12-22)10-13-24(29)27-21-7-3-5-19(15-21)23-17-31-25(28-23)20-6-4-14-26-16-20/h3-17H,2H2,1H3,(H,27,29)/b13-10+
InChIKeyCVBQQPWMGDCSFJ-JLHYYAGUSA-N
MW427.53 g/mol
LogP5.92
Rot. Bonds7

About (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide (PubChem CID 108770515) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
PubChem CID108770515
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cccc(-c3csc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C25H21N3O2S/c1-2-30-22-11-8-18(9-12-22)10-13-24(29)27-21-7-3-5-19(15-21)23-17-31-25(28-23)20-6-4-14-26-16-20/h3-17H,2H2,1H3,(H,27,29)/b13-10+
InChIKeyCVBQQPWMGDCSFJ-JLHYYAGUSA-N
XLogP5.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
(E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 71301663
1-ethyl-3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]thiourea
CID 108784263
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108748605
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
(Z)-2,3-diphenyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108770511
(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
CID 163326029
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919041
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161
2,3-dimethyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]quinoxaline-6-carboxamide
CID 108770555
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide (CID 108770515) is (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2cccc(-c3csc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The InChIKey is CVBQQPWMGDCSFJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-2-30-22-11-8-18(9-12-22)10-13-24(29)27-21-7-3-5-19(15-21)23-17-31-25(28-23)20-6-4-14-26-16-20/h3-17H,2H2,1H3,(H,27,29)/b13-10+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 427.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 108770515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).