N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide

C17H18N2O2S — CID 46663273

IUPACN-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(/C=C/C(=O)c2ccc(C)cc2)cs1
InChIInChI=1S/C17H18N2O2S/c1-4-19(13(3)20)17-18-15(11-22-17)9-10-16(21)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3/b10-9+
InChIKeyPEZAYUUVAHPXAM-MDZDMXLPSA-N
MW314.41 g/mol
LogP3.72
Rot. Bonds5

About N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide

N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46663273) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
PubChem CID46663273
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(/C=C/C(=O)c2ccc(C)cc2)cs1
InChIInChI=1S/C17H18N2O2S/c1-4-19(13(3)20)17-18-15(11-22-17)9-10-16(21)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3/b10-9+
InChIKeyPEZAYUUVAHPXAM-MDZDMXLPSA-N
XLogP3.72
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (CID 46663273) is N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is CCN(C(C)=O)c1nc(/C=C/C(=O)c2ccc(C)cc2)cs1.
What is the InChIKey of N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is PEZAYUUVAHPXAM-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-19(13(3)20)17-18-15(11-22-17)9-10-16(21)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3/b10-9+.
What are the key properties of N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 314.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46663273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).