ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate

C18H20N2O3S — CID 75407258

IUPACethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1cnc(C)s1
InChIInChI=1S/C18H20N2O3S/c1-3-23-18(22)16(11-14-7-5-4-6-8-14)20-17(21)10-9-15-12-19-13(2)24-15/h4-10,12,16H,3,11H2,1-2H3,(H,20,21)/b10-9+
InChIKeyNKPOLSVNGHGIIN-MDZDMXLPSA-N
MW344.44 g/mol
LogP2.76
Rot. Bonds7

About ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate

ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 75407258) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID75407258
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1cnc(C)s1
InChIInChI=1S/C18H20N2O3S/c1-3-23-18(22)16(11-14-7-5-4-6-8-14)20-17(21)10-9-15-12-19-13(2)24-15/h4-10,12,16H,3,11H2,1-2H3,(H,20,21)/b10-9+
InChIKeyNKPOLSVNGHGIIN-MDZDMXLPSA-N
XLogP2.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate 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

ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate
CID 166281001
methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 2369783
methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate
CID 75407267
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
(2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid
CID 91943272
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 53264038
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 75407258) is ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1cnc(C)s1.
What is the InChIKey of ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is NKPOLSVNGHGIIN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-23-18(22)16(11-14-7-5-4-6-8-14)20-17(21)10-9-15-12-19-13(2)24-15/h4-10,12,16H,3,11H2,1-2H3,(H,20,21)/b10-9+.
What are the key properties of ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate?
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 344.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 75407258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).