(E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide

C14H12BrFN2OS — CID 51122294

IUPAC(E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)/C=C/c1nccs1
InChIInChI=1S/C14H12BrFN2OS/c1-18(9-10-8-11(15)2-3-12(10)16)14(19)5-4-13-17-6-7-20-13/h2-8H,9H2,1H3/b5-4+
InChIKeyRLTSXEQDAZZERN-SNAWJCMRSA-N
MW355.23 g/mol
LogP3.72
Rot. Bonds4

About (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide

(E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 51122294) has the molecular formula C14H12BrFN2OS and a molecular weight of 355.23 g/mol. Its IUPAC name is (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID51122294
Molecular FormulaC14H12BrFN2OS
Molecular Weight355.23 g/mol
Exact Mass353.98
IUPAC Name(E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)/C=C/c1nccs1
InChIInChI=1S/C14H12BrFN2OS/c1-18(9-10-8-11(15)2-3-12(10)16)14(19)5-4-13-17-6-7-20-13/h2-8H,9H2,1H3/b5-4+
InChIKeyRLTSXEQDAZZERN-SNAWJCMRSA-N
XLogP3.72
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)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)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide (CID 51122294) is (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide is CN(Cc1cc(Br)ccc1F)C(=O)/C=C/c1nccs1.
What is the InChIKey of (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is RLTSXEQDAZZERN-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H12BrFN2OS/c1-18(9-10-8-11(15)2-3-12(10)16)14(19)5-4-13-17-6-7-20-13/h2-8H,9H2,1H3/b5-4+.
What are the key properties of (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 355.23 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 51122294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).