[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C21H17FN2O3S — CID 30927001

IUPAC[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1nc(-c2cccc(NC(=O)COC(=O)/C=C/c3ccccc3F)c2)cs1
InChIInChI=1S/C21H17FN2O3S/c1-14-23-19(13-28-14)16-6-4-7-17(11-16)24-20(25)12-27-21(26)10-9-15-5-2-3-8-18(15)22/h2-11,13H,12H2,1H3,(H,24,25)/b10-9+
InChIKeyRAAQIIYOEBRDML-MDZDMXLPSA-N
MW396.44 g/mol
LogP4.45
Rot. Bonds6

About [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 30927001) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID30927001
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1nc(-c2cccc(NC(=O)COC(=O)/C=C/c3ccccc3F)c2)cs1
InChIInChI=1S/C21H17FN2O3S/c1-14-23-19(13-28-14)16-6-4-7-17(11-16)24-20(25)12-27-21(26)10-9-15-5-2-3-8-18(15)22/h2-11,13H,12H2,1H3,(H,24,25)/b10-9+
InChIKeyRAAQIIYOEBRDML-MDZDMXLPSA-N
XLogP4.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate 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

[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970069
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
2-(2-fluoroanilino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26507291
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973305
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18266558
(E)-3-(2-chlorophenyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 122286007
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 55356708
2-(4-bromo-2-fluorophenoxy)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 29315593
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 30927001) is [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is Cc1nc(-c2cccc(NC(=O)COC(=O)/C=C/c3ccccc3F)c2)cs1.
What is the InChIKey of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is RAAQIIYOEBRDML-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-14-23-19(13-28-14)16-6-4-7-17(11-16)24-20(25)12-27-21(26)10-9-15-5-2-3-8-18(15)22/h2-11,13H,12H2,1H3,(H,24,25)/b10-9+.
What are the key properties of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 30927001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).