(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide

C20H17N3O3S — CID 108737566

IUPAC(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C20H17N3O3S/c24-19(11-8-15-6-9-18(10-7-15)23(25)26)21-13-17-14-27-20(22-17)12-16-4-2-1-3-5-16/h1-11,14H,12-13H2,(H,21,24)/b11-8+
InChIKeyPCEQTXAFCZIUSC-DHZHZOJOSA-N
MW379.44 g/mol
LogP3.97
Rot. Bonds7

About (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 108737566) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID108737566
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C20H17N3O3S/c24-19(11-8-15-6-9-18(10-7-15)23(25)26)21-13-17-14-27-20(22-17)12-16-4-2-1-3-5-16/h1-11,14H,12-13H2,(H,21,24)/b11-8+
InChIKeyPCEQTXAFCZIUSC-DHZHZOJOSA-N
XLogP3.97
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(4-nitrophenoxy)acetamide
CID 108737701
(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 108737623
(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108748962
(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 16867702
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108737693
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108760597
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 90534392
(E)-3-(4-nitrophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]prop-2-enamide
CID 51254594
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42775236
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 108737566) is (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1csc(Cc2ccccc2)n1.
What is the InChIKey of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PCEQTXAFCZIUSC-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-19(11-8-15-6-9-18(10-7-15)23(25)26)21-13-17-14-27-20(22-17)12-16-4-2-1-3-5-16/h1-11,14H,12-13H2,(H,21,24)/b11-8+.
What are the key properties of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108737566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).